1,2-Dichlorobenzene

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.02235016666666
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor153.062966689233
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor281.921165166667
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.334720968283
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.43143829700757
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor306.114858753824
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.73319366666667
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor138.7745946308
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor147.132748166667
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.37239810333333
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.82750342935528
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor327.00330764139
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.79741955555555
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor142.768007477733
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor148.088957222222
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.23356413777778
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.58527663465935
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor294.83210960541
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.99892480952381
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor155.477743096144
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor169.715559952381
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.94432907974033
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.07623692671704
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor232.570080355655
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.08507966666667
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor164.976884389872
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor87.0812316666667
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.53658650080817
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.67489711934156
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor162.145852190793
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.244288
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor179.198935608143
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor24.161088
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.11727679494967
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.23045267489712
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor93.8019908481347
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.00641520146699245
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0915554722222222
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.176173705537
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor131.862748472222
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.316623237744222
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.175261223729445
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor53.6310434285501
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00219606178955635
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.23815048849004e-17
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor5.55111512312578e-16
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5.18104078158406e-16
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor4.62592926927149e-18
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.00971650663008684
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.1842378929335e-14
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00206016729761894
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00164112037037039
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.377319937365333
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.0190137870370371
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0207338412907037
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0582623470902696
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-7.33136726394086
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.00181357001838158
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0116726785714286
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.155392274093571
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor18.8212379642857
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0274600271428571
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0139279000733047
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.37754854927212
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.000117349787067821
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0433160555555555
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0221069467205007
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-65.9028535555556
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.127210856936056
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.00023709122931805
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-15.8184708183638
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.00391074297044566
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0817087499999999
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.087745918655
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-131.74866575
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.19222019
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.136361327033481
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-9.64283984490491
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor6
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.74828337512116
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.89080477843773
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor2.1408
PaDEL2DALogp2Square of AlogPALOGP descriptor4.58302464
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor6.96927794655551
PaDEL2DAMRMolar refractivityALOGP descriptor40.3882
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor12.1640837906667
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.93815474127469
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor17.587172
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor5.23355556586587
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.74789095789068
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.475566306580039
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.32390248187616
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.230939673979805
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.150166127918304
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.102437739499033
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0833333333333333
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0833333333333333
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.260719913840935
Pybel1DatomsNumber of atomsConstitutional descriptor12
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor96.268202
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1836.7556002708
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3383.053982
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor28.016651619396
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor29.1772595640908
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor3673.37830504588
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor92.798324
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1665.2951355696
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1765.592978
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor28.46877724
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor33.9300411522634
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor3924.03969169668
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor140.353552
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor2569.8241345992
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2665.60123
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor40.20415448
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor46.5349794238683
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor5306.97797289738
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor167.977421
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor3265.03260501903
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor3564.026759
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor40.830910674547
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor43.6009754610578
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor4883.97168746875
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor97.020956
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1979.72261267846
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1044.97478
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor18.439038009698
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor20.0987654320988
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1945.75022628951
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor24.732864
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor537.596806824429
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor72.483264
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor3.351830384849
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor3.69135802469136
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor281.405972544404
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0769824176039094
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.09866566666667
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor14.114084466444
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1582.35298166667
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.79947885293067
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.10313468475334
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor643.572521142601
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0263527414746762
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.88578058618805e-16
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor6.66133814775094e-15
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor6.21724893790088e-15
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor5.55111512312578e-17
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.116598079561042
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.4210854715202e-13
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0370830113571408
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0295401666666671
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-6.79175887257599
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.342248166666669
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.373209143232666
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-1.04872224762485
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-131.964610750935
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0380849703860132
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.24512625
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-3.263237755965
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor395.24599725
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.57666057
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.2924859015394
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor28.9285195347146
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00140819744481386
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.519792666666666
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.265283360646008
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-790.834242666667
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-1.52653028323267
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0028450947518166
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-189.821649820365
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.011732228911337
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.24512625
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor3.26323775596499
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-395.24599725
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.57666057
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.409083981100442
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-28.9285195347147
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor5.37763732581446
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.24601645329407
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.697148489351733
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.370155461027163
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.222850902760971
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.143661916421161
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0710761327581592
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0401763769454405
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0314970394174356
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.0357142857142857
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.13486151134545
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.098783459871148
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.209784075267819
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor9.17838111589759
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor6.3741875
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9698532036751
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor162.638338914672
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.37348061874765
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.491003212685485
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.491003212685485
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.576322554288756
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.491003212685485
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.576322554288756
Pybel1DbondsNumber of bondsConstitutional descriptor12
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor5.212828
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor6
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.98312766312544
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.06533002277696
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.57718791481387
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.80453045264031
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.20531474219885
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.96124368821731
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.4141087741285
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.22850902760972
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.824372589343011
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.58028108063277
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.439294576421188
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.710761327581593
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.12581458369391
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.66666666666667
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.66666666666667
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.33333333333333
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.66666666666667
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.33333333333333
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor1.77698
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor31.242
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.50375587822382
PaDEL2DDELSSum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.43562414266118
PaDEL2DDELS2Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor5.86246913580247
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.40626296399099
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.69453768800861
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.57641353367801
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-1.95780127180905
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor204.384548164225
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor41.2132484325585
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.25048095185521
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.28254775713705
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.37040993776503
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.556564872330279
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.522897755549535
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.15637817134363
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.581518704923633
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.47056631754872
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.48173725664507
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.507656616878093
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.561426079498799
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.62757327585019
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.397199124823954
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.396549780448086
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.550433472132311
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.567681539553044
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.335834484740493
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.385764926394743
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.255791932591267
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.140960391841029
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.59834504830629
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.229481162174179
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.233128960938937
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.526918836146444
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor54
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.897888906162214
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor15.3066247363228
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor31.1537829791948
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.005553051431
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.2936242333249
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor10.3810491167841
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor11.9167990279485
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor15.8032643615581
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor12.4727728854678
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.4305698490622
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.0452666274827
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1327341369232
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1327341369232
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor23.201879780465
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor4.42858
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.55357
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor9
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor4.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor4.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.125
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5625
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5625
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.05357
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.24762
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.12698
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.12063
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.07904
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.68095
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.87143
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.55397
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.87143
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor4.54151
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.10948
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.19548
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor3.93248
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.93427
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.87025
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor8.47399
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor3.80452
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.56769
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.01369
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.02444
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.49156
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.24178
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.23378
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.63525
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.32258
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.22581
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor145.969005488
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.5
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.502134507130294
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.223783017727124
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.05110133025412
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.875
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.25
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.5
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.497865492869706
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.221880473925833
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.038764759740396
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor1
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor2
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor8.02
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.11205381005481
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.482980036086198
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.899437322850308
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.458531599769297
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.548374203289152
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.965050971108319
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.64629592632947
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.13210508465568
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.643973381448264
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.19924976380041
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.611375466359063
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.731165604385536
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.21977163655104
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.861727901772626
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.691356811771663
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.923708581738914
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.04269637795723
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.916723314219799
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.942392629511187
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.990209544055326
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.970370264665563
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.05184237301648
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.78403992782761
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.951125354299385
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.83293680046141
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.6532515934217
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.920342545173447
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.45740814734106
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.71228707737912
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.60211978348281
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.103376062898156
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor2.74881040138422
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.20975478026509
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.208329307179438
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.62222444202318
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor5.60384984274204
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.87571792833276
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.445886916015242
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor1.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor1.11111111111111
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.375
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.222222222222222
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor2.23396776406036
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor1.04910150891632
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor725.16678795528
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor26.9289210321409
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor8.98419773534546
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor1420.40327784151
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor37.6882379243379
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor11.2409725844197
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor765.818576645893
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor27.6734272659874
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor9.14903520995267
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.2
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor4
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor8
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor142.972
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.421844135802469
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.150348079561043
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.45914791702724
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor1.91829583405449
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor1.91829583405449
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor2.25162916738782
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor1.91829583405449
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor2.25162916738782
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.00218922831371
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor72.4952658275456
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.1875
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.111111111111111
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.046875
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.111111111111111
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.456597222222222
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor5.92820512820513
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.38184089962516
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.14567901234568
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.499999682796953
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.499999714297415
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor6.125
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.52
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor1.48760330578512
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.507799451469399
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.499999637810785
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.499999710603046
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.499999712040093
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.499999631957212
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.62070309233354
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.54020251907437
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.77754672699758
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.67880904010196
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.40974098440552
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.43817607108956
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.50290828895477
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.19341080300255
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.31902780854696
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.8449201601707
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.84341240057997
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.17183155781055
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.20559673673556
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.6964313655471
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.01803461172167e-06
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor9.25529954565185e-07
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.03761053004553e-06
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.09193348518666e-06
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor8.83928929162892e-07
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor8.91480429920932e-07
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.0303580364468e-06
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor58.0379355732603
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor2.63271235253772
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.12598147299519
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.08364745691393
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor2.9934
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.982
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.342321562441265
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.5368180731245e-16
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor4.71963885690791e-16
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor3.9291163286161e-18
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.46102013933938e-17
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0554401391438784
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2.20812018045332e-16
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.321138363030207
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0179248747293563
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.32080290146689
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.000144193771609747
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0654842690587767
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.332431474860695
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.136700067633554
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.28269884082562
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.127492964517695
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.132116772685906
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.142733548195763
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0867277693781913
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0794693759231396
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.0256856563140965
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.01829245545469
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.473112687905966
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0187956477996653
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.499783709342585
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.401773596411835
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.00135278770895754
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.294949898549669
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.609605636014278
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.892450751623863
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.92481740880134
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.999134837370341
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.607094385647339
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.778046188037491
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.179799594198677
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor5.57672839506173
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.082713195464924
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.296577503429355
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.06095679012346
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.233967764060357
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.46561728395062
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.23396776406036
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.60433813443073
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor5.57672839506173
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.04910150891632
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.421844135802469
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.421844135802469
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.059180344278362
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.04910150891632
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.23396776406036
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.9612
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor3.96540645650019
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor4.29827972729417
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor1
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.75308641975309
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.37978203592814
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor21.5979837728431
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor27.1077587771701
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor27.1077587771701
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor27.4437004545034
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor27.1077587771701
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor27.4437004545034
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.605709876543211
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.059180344278362
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.12493827160494
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.60433813443073
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.605709876543211
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.04910150891632
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.402310528120713
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.402310528120713
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.082713195464924
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.04910150891632
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.60433813443073
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.146
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.137
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.926
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor4.511
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.8
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.9
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor2.9934
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor36.462
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor147.004
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor4.08510632883745
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor618.956884306433
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.76671629055862
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor2.3042608054225
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor350.343112594906
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.30426193369956
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor268.614074782626
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.850657285429142
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor10
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor11
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor10
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor10
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor4
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor1
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.994117647058824
Pybel2DMRmolar refractivityMolecular property descriptor36.462
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.02555231852391
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.772113949385983
Pybel2DMWMolecular weightPaDEL Weight descriptor147.00196
PaDEL2DMWMolecular weightPaDEL Weight descriptor145.969005488
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor9.85791470724137
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.61091791264422
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.36944785246702
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.15329159449778
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.93224518744801
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.71780469502369
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor7.50163445788341
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor8.2872767558146
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor9.07234187381889
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor12
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor6
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor8
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor12
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor3
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor3
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor3
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor9
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor9
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor5
PaDEL2DnCNumber of carbon atomsAtom Count descriptor6
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor2
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor4
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor2
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor4
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor4
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor8
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor4
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.440222116880584
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.559778351121505
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor2
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor2
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor42
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor6
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor2
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.544379006212505
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.522758104469098
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.671866300979599
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.592365594744997
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.525963628707596
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.525041965644057
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.59602410873179
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.455620782318798
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.477241705062512
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.328133514473233
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.407634163795526
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.474036178361101
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.474957842382672
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.403975645906352
RDKit3DPBFPlane of Best FitGeometrical descriptor0.000849930627629
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor35.3346139173883
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor12.1327341369232
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor10.0452666274827
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.25
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.484906649788
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.94443897916644
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor3.3322045101752
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor3.61091791264422
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor3.97029191355212
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor3.2188758248682
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor2.19722457733622
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor255.696652384779
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor325.139162642451
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor580.835543194983
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor230.282570324178
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-102.628534357491
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-23.4354451064441
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor228.324769052369
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor101.756013806734
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor17.7778033261143
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.528586338832196
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor2.96774193548387
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.01558513506491
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor1.78273780385791
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor2.28082612901373
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.158502790256016
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.754098207094127
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.05869375552634
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor1.88865657904602
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.511664064117946
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor1.99978138505514
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor1.99856167905563
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor2.01784374410661
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor2.00020889419533
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor1.99645519676998
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor1.99693725251853
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor1.99791051019015
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor0.709588008264724
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor0.907249650238082
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.066696106637777
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.301134082605684
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.409130834805601
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor0.751314333477964
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.204583403514494
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor5.50662917104828
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor7.05060040531621
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor3.22726163652353
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor3.50708881466233
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor3.78082030188009
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor5.78292725463781
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor3.25364491080769
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor0.158005866627033
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor0.175237073305923
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.099796557198088
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor0.094841296942856
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor0.074950620121324
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor0.13669227327636
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.071033106454463
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor2.82073938571803
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor3.60817213396545
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.25871849561011
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor1.19412196711846
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor1.52582874541183
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor2.98768506351185
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor0.810255822285765
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor5.66622776589956
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor5.45855044818369
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor11.3813222888172
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor5.34735704955224
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor3.33561861424246
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor4.69763590505498
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor4.41420866709222
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor2.47384241940423
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor2.26603950479999
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor5.72245872047015
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor2.53453512451847
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor1.46888262714688
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor1.96161456148966
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor2.11663145008956
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor1.87622413640865
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor2.55353559473569
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.23328374733756
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.617636843520667
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor0.591493994467745
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor1.79344191244771
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.335301035672539
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor0.816273204564291
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor0.950378653769118
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.169264248626249
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.356173319002891
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor0.257736220240772
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor0.683355666510019
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.201950751349165
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor3.58985379234045e-07
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor4.17963053952395e-07
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor7.44400160927913e-08
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor1.56639974558e-07
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor1.13348734526781e-07
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor3.00530130993026e-07
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor8.88150764404853e-08
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor3.04653393412008e-35
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor3.54704871209884e-35
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor6.31736132449224e-36
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor1.32932711340183e-35
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor9.61935460609029e-36
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor2.55045273500926e-35
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor7.53730262816638e-36
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor4.98910965640298e-85
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor5.80877001994575e-85
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor1.03455300576241e-85
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor2.17695219597379e-85
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.57529888034781e-85
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor4.17670987541758e-85
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor1.23433482569357e-85
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.57662125075659e-156
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor1.83564421007477e-156
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor3.26931730559535e-157
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor6.87944208572086e-157
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor4.97814211772619e-157
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor1.31989272662649e-156
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor3.90065292359295e-157
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor9.61431443723817e-250
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor1.11938492660081e-249
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor1.9936458776015e-250
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor4.19511784032786e-250
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor3.03569570752078e-250
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor8.04877118783034e-250
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor2.37863746286297e-250
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor1
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.286732965481936
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor22.3686203536145
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.25
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.218197420928402
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor13.1887921382941
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor11.784
Pybel1DsbondsNumber of single bondsConstitutional descriptor6
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.471404520791032
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.166666666666667
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.0833333333333333
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.166666666666667
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor8.71781207133059
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor3.20867626886145
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor2.09820301783265
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1.64830932784636
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1.64830932784636
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor88.5573844311377
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.40701901811629
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.53509509058145
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.53509509058145
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.62807607246516
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.53509509058145
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.62807607246516
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor23.201879780465
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor24.2654682738464
RDKit2DSlogP_VSA7MOE logP VSA Descriptor 7MOE-type descriptor10.0452666274827
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.419568345323736
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.263321825190861
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.3223695345557
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.467889908256875
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-0.851783893985747
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.16657725947522
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.29411764705882
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor23.201879780465
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor34.3107349013291
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor10.2078874251497
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor5.98312766312544
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor3.80453045264031
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor3.2390248187616
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor2.54033641377785
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor1.50166127918304
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor1.02437739499033
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor0.333333333333333
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor0.0833333333333333
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor24.2580378955946
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor24.9847135517451
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor20.2395804270645
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor24.0342913278517
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor34.0203103398724
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor25.4368394259258
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor20.3543588374941
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor30.6132477258362
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor62.3075659583894
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor24.4678220682565
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor25.1163744643405
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor20.9007651943424
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor24.2682362819802
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor33.807364366376
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor25.5201280556634
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor21.0014176610236
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor1.1380711874577
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor1.04044011451988
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor1.1380711874577
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor21.3066238629181
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor42.7235873442273
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor16.647593730639
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor16.9999774470757
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor14.7586485529861
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor16.5402229572563
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor22.3180297472287
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor17.2222434957897
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor14.8141478011172
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor11.9294117647059
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor8.30060277591613e-07
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor3.82665596572952
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor7.78844574479868
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.05847775853206
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.13954680804256
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.6125956492928
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.03352953524752
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.225920545797
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.19001600695793
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.62517720762794
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor15.3066238629181
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor31.1537829791947
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.0055249455376
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.293603632228
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor10.3808707264724
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor11.9167680753196
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor15.8032637251426
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor12.4727558736631
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.4304017799044
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.80794825224376
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.82110883429003
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.05555731740389
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.77986388732638
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor3.75460049772326
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.76039312285368
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.87025307270561
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.89336853434431
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.45697904897136
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.81826063218286
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor2.75822840220199
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.7797269627872
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.84918289911537
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.8829572338457
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.17124568655531
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.78995422113147
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.75388171160153
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.7526433453184
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.70211812357916
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.73007342149159
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor2.33949391161571
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.6348128866906
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.31624962561797
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.48564577400482
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.59975680680012
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.72331525399061
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor2.00469499521699
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.38838773000881
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.27635772165007
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.26935004388935
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.37013822635867
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.54931468234505
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.759059584993445
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.954070032775359
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.0126508198916
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.852312454368007
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.671464546229497
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.792246617150647
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.577331486966823
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.457982498640039
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.249978220794324
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.32306505860224
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.445445458829481
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.571530996071977
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.0585687008102791
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.0757340214086627
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.0926143362004226
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.0372475463450452
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.7901743874105
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.77626631671731
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.85199153200115
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.84059221081088
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.85801348825628
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.86355411955534
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.828940910816546
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.804910086874384
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.02750825874849
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.950472424977889
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor0.960954439131873
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.997141833673602
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.827340663291892
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.791754242344972
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.939878573502023
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.924248800993465
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.941977095531159
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.971329773848044
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.436776397944235
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.542842057478196
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.247800363381263
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.0241349517677455
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.088867347368858
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.0884960957698699
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.445445458829481
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.571530996071977
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.0585687008102791
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.0757340214086627
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.0926143362004226
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.0372475463450452
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.671464546229497
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.792246617150647
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.577331486966823
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.457982498640039
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.249978220794324
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.32306505860224
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.37013822635867
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.54931468234505
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.759059584993445
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.954070032775359
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.0126508198916
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.852312454368007
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.59975680680012
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.72331525399061
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.00469499521699
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.38838773000881
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.27635772165007
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.26935004388935
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.55583681500844
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.83321334405622
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.04305126783455
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.47646355193151
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor7.00033446027523
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor2.09820301783265
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor12.306627822287
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor14.0246913580247
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor9.26536739263179
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor11.926488340192
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.586317802015
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor185.96248674281
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor227.674869532617
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor3.39729834061015
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.69531845870511
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.86326072900458
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.34775066518951
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor470.038382148569
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor18.6341182334846
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor336.661356030364
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor384.165216428115
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor5.5044652568788
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.13442674054048
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor6.1824031894212
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.36504168306337
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor729.129138160022
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor26.1637304707413
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor498.958067533307
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor601.738935439625
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor6.61275853604952
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.38379608282086
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor6.83984275209091
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.23326834130771
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor792.308412012825
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor35.802295652461
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor726.163737230843
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor394.959525083914
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor6.85697050626609
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.4673622575519
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor7.29409809195605
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.38279594815638
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor721.460671034329
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor44.7648190962464
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor964.719669710997
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor135.173032458084
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor6.16596437059881
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.36486847100098
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor6.68169078726551
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.39031954358193
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor519.001086347634
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.81411491337071
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor458.607339376548
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.85923125315128
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor17.5097750043269
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor23.0195500086539
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor23.0195500086539
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor27.0195500086539
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor23.0195500086539
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor27.0195500086539
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor5.62246792477881
PaDEL2DtopoDiameterTopological diameterTopological descriptor4
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor3
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.333333333333333
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.52222253261541
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor62
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor5.22035582507832
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor4.581573426145
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.79649020733358
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor4.64377369930556
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.19934068485991
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor76.502875036839
PaDEL2DVABCVan der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373]VABC descriptor111.588667193667
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.327326835353989
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.107142857142857
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0277777777777778
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.0629940788348712
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor10.5624041404383
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor3.33066907387547e-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor2.22044604925031e-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0112182623847338
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0374934071925658
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.126314784628449
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00324007667991544
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.15933995315754e-16
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0541092746496746
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.122343977629543
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor4.16333634234434e-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor2.77555756156289e-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00140228279809172
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00468667589907072
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0157893480785561
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00040500958498943
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.14491749414469e-16
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00676365933120933
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0152929972036929
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-28.5105506248072
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-28.8349227112937
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-3.59216980684129
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-2.62687213572807
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-1.65518255749517
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-4.58572662625391
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-27.7012698954644
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.33339973801926
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-1.68073497022813
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor10.7500414837011
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor12.5917531027245
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor9.46038266602123
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor5.57718791481387
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor2.96124368821731
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor2.22850902760971
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor1.58028108063277
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.710761327581592
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor0.401763769454405
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.125988157669742
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.0357142857142857
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.749118217488272
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.541612549639703
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor0.499412144992182
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor30.8344481821661
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor41.243251893881
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor39.8802309368424
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor38.8341637827513
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor64.3128908372134
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor40.2937867048246
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor30.4691776826703
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor38.3909683718634
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor62.1944174084157
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor3.85430602277076
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor5.15540648673512
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.9850288671053
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.85427047284391
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor8.03911135465167
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.03672333810308
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.80864721033379
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.79887104648293
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.77430217605196
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2.74290600996484
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor2.97559000715755
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.94870458869625
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.92744029525803
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor3.33100807258691
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.95695782480588
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.73337248389134
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2.9182577866246
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.30421219475271
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor9.81513361809846
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor11.1534567901235
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor1.21141975308642
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor7.19067901234568
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor10.0214158191748
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor8.4453615130667
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor105.609276881164
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-47.0661990858035
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-10.7476671273715
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor60
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor8
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor104.711414848872
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor46.6660547574695
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor8.15303108334883
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor15.5334097333521
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.94167621666902
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor4.97827939214393
PaDEL2DXLogPXLogPXLogP descriptor1.97
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor36
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor34.7614041717148
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor34.6110291789263
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor34.6110291789263
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor34.2210541784455
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor34.6110291789263
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor34.2210541784455
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DISCLAIMER

We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.