IMPPAT Phytochemical information: 
Progesterone

Progesterone
Summary

SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
DeepSMILES: O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5C=O)C))))))C)))))))))C
Scaffold Graph/Node/Bond level: O=C1C=C2CCC3C4CCCC4CCC3C2CC1
Scaffold Graph/Node level: OC1CCC2C(CCC3C4CCCC4CCC23)C1
Scaffold Graph level: CC1CCC2C(CCC3C4CCCC4CCC23)C1
Functional groups: CC(=O)C=C(C)C; CC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Pregnane steroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Pregnane steroids
Synonymous chemical names:
luteol, progesterone
External chemical identifiers:
CID:5994; ChEMBL:CHEMBL103; ChEBI:17026; ZINC:ZINC000004428529; FDASRS:4G7DS2Q64Y; SureChEMBL:SCHEMBL7671; MolPort-001-794-643
Chemical structure download


Progesterone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit


Progesterone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.7


Progesterone
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.47
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Progesterone
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000006015HOXA11868
ENSP00000013034NME1800
ENSP00000052754DCN800
ENSP00000176195SCT800
ENSP00000206249ESR1995
ENSP00000211122GSTA3727
ENSP00000215832MAPK1908
ENSP00000217305PDYN840
ENSP00000217386OXT935
ENSP00000217971PGRMC1883
ENSP00000219070MMP2863
ENSP00000221421LHB915
ENSP00000221930TGFB1825
ENSP00000222002SULT2A1877
ENSP00000222982CYP3A5800
ENSP00000223095SERPINE1865
ENSP00000225831CCL2825
ENSP00000227507CCND1891
ENSP00000228434CD69800
ENSP00000228476DAO800
ENSP00000230990HBEGF843
ENSP00000231449IL4849
ENSP00000231509NR3C1991
ENSP00000233809IGFBP2949
ENSP00000236671CTSD866
ENSP00000237014TTR814
ENSP00000237612ABCG2965
ENSP00000239243MSX2818
ENSP00000239849TNFSF11874
ENSP00000242208INHBA726
ENSP00000242375AKR1D1990
ENSP00000242480EGR2815
ENSP00000242607HVCN1909
ENSP00000243167FAAH938
ENSP00000244741CDKN1A846
ENSP00000244745SOX4846
ENSP00000248572GNGT1900
ENSP00000251849RAF1754
ENSP00000252321KCNA5700
ENSP00000254122FSHB755
ENSP00000255030CRP845
ENSP00000256343CATSPERB900
ENSP00000256367TTC9842
ENSP00000256442CCNB1846
ENSP00000258743IL6957
ENSP00000259206IL1RN800
ENSP00000260227MMP7955
ENSP00000260356THBS1852
ENSP00000260433CYP19A1973
ENSP00000261707SLC6A4838
ENSP00000261740TRPV4800
ENSP00000261769CDH1838
ENSP00000261835CYP46A1700
ENSP00000262352SLC1A1824
ENSP00000262768TIMP2839
ENSP00000263025MAPK3744
ENSP00000263126AKR1C4880
ENSP00000263339IL1A855
ENSP00000263341IL1B776
ENSP00000263817ABCB11719
ENSP00000263980SLC9A1800
ENSP00000264228SRD5A3900
ENSP00000264498FGF2837
ENSP00000264708POMC887
ENSP00000265171EGF888
ENSP00000265572OPRK1835
ENSP00000266970CDK2768
ENSP00000268035IGF1R867
ENSP00000268053CYP11A1880
ENSP00000269305TP53964
ENSP00000269571ERBB2779
ENSP00000270202AKT1815
ENSP00000270474PDE4A819
ENSP00000274192SRD5A1916
ENSP00000275300SLC22A3725
ENSP00000275493EGFR913
ENSP00000275525IGFBP1897
ENSP00000275603CCT6A841
ENSP00000276414GNRH1984
ENSP00000276571CRH961
ENSP00000277508PAEP966
ENSP00000278379SLC1A2800
ENSP00000278568PAK1800
ENSP00000279178SLC22A9726
ENSP00000280155ADRA2A800
ENSP00000282091PTH862
ENSP00000282611CATSPER3900
ENSP00000283916TMPRSS11D786
ENSP00000283921HOXA10898
ENSP00000289932SLC5A11800
ENSP00000290167WNT4883
ENSP00000290271STC1857
ENSP00000290551BTG2800
ENSP00000292303CCR5832
ENSP00000292427CYP11B1924
ENSP00000293761ALOX15800
ENSP00000296522HPGD837
ENSP00000296545IL15866
ENSP00000297469GPER1883
ENSP00000297494NOS3952
ENSP00000299855MMP3785
ENSP00000299989900
ENSP00000300061SCNN1G815
ENSP00000301141CYP2A6824
ENSP00000301464IGFBP6824
ENSP00000302150PRL985
ENSP00000302665IGF1972
ENSP00000304822CSN3800
ENSP00000304895IRS1752
ENSP00000305651CXCL10839
ENSP00000305742LRTOMT800
ENSP00000306245FOS872
ENSP00000306512IL8954
ENSP00000308208MMP14863
ENSP00000308937PMP22824
ENSP00000308938PLG877
ENSP00000309052CATSPER1900
ENSP00000309757LPL833
ENSP00000309845HRAS914
ENSP00000311010ELF5872
ENSP00000311032CASP3778
ENSP00000312652LEP823
ENSP00000312673GH1749
ENSP00000313681SPHK1800
ENSP00000315130CLU800
ENSP00000316333CD55818
ENSP00000316786HSD11B2950
ENSP00000324270OXTR966
ENSP00000324648CYP2B6871
ENSP00000324806GSK3B728
ENSP00000325120PGR999
ENSP00000325526WNT11800
ENSP00000325822CYP11B2913
ENSP00000327336BGN800
ENSP00000329418SOCS1824
ENSP00000329623BCL2818
ENSP00000330658PAPPA857
ENSP00000331327WT1840
ENSP00000331746CALCA794
ENSP00000335620GSTA1725
ENSP00000336528NR1I2971
ENSP00000337450CYP3A7800
ENSP00000337459NOS1826
ENSP00000337915CYP3A4967
ENSP00000339191CAV1844
ENSP00000341030CSN2848
ENSP00000341390NR3C2984
ENSP00000342850SERPINA6958
ENSP00000343027GNAI1908
ENSP00000343745DICER1800
ENSP00000343877PAQR5932
ENSP00000343925ESR2966
ENSP00000345179APOD860
ENSP00000346508PDGFA824
ENSP00000348888PIGR800
ENSP00000349954CGB722
ENSP00000350767HIST4H4700
ENSP00000350896EPHB4800
ENSP00000350928GAD1815
ENSP00000350941SRC935
ENSP00000351755LPAR1800
ENSP00000352540EMP2851
ENSP00000353292SCNN1A812
ENSP00000353472HLA-G849
ENSP00000353731DPP4861
ENSP00000354487ZEB1842
ENSP00000354511COMT864
ENSP00000355627AGT806
ENSP00000355930SLC22A1768
ENSP00000356022SOD2800
ENSP00000356213VIP758
ENSP00000356438PTGS2899
ENSP00000356694FASLG822
ENSP00000357255BGLAP855
ENSP00000357380MUC1847
ENSP00000358421HSD3B1954
ENSP00000358424HSD3B2930
ENSP00000358595CGA917
ENSP00000358784KCNA3800
ENSP00000358903CYP17A1977
ENSP00000359013TNFRSF6B800
ENSP00000359478ABCC2700
ENSP00000359563CDR1800
ENSP00000360141GNAS900
ENSP00000360372CYP2C19800
ENSP00000361125VEGFA901
ENSP00000362690NR5A1831
ENSP00000363019UBE2D1800
ENSP00000363512ALOX5800
ENSP00000363822AR996
ENSP00000363965ALPL804
ENSP00000365016IRS2943
ENSP00000365817HLA-E824
ENSP00000365858GATA1827
ENSP00000366314TRPM3800
ENSP00000367207MYC876
ENSP00000367869909
ENSP00000368104BMP2768
ENSP00000369050CYP1A1766
ENSP00000369129DSP800
ENSP00000369547S100G823
ENSP00000369927AKR1C3893
ENSP00000370129AKR1C2978
ENSP00000370254AKR1C1978
ENSP00000370473IGFBP3796
ENSP00000370571TH891
ENSP00000371037CATSPERD900
ENSP00000371432PRLR802
ENSP00000372221SERPINB5818
ENSP00000378517SPP1824
ENSP00000381333CRHR1846
ENSP00000382770KCNU1983
ENSP00000384273RELA722
ENSP00000384708FSHR759
ENSP00000385806KCNMA1772
ENSP00000385834TF850
ENSP00000386884CXCR4818
ENSP00000386962CATSPERG900
ENSP00000387662GCG824
ENSP00000390423CATSPER4900
ENSP00000398698TNF911
ENSP00000408860CYP21A2931
ENSP00000409346CISH816
ENSP00000411658ADCYAP1746
ENSP00000412237IL10851
ENSP00000414303BDNF880
ENSP00000416293SLC2A1844
ENSP00000420419JAM2800
ENSP00000420914HSD17B4832
ENSP00000447173VDR896
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.