IMPPAT Phytochemical information: 
Testosterone

Testosterone
Summary

SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
DeepSMILES: O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5O)))))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; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Androstane steroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Androstane steroids
Synonymous chemical names:
testosterone
External chemical identifiers:
CID:6013; ChEMBL:CHEMBL386630; ChEBI:17347; ZINC:ZINC000118912393; FDASRS:3XMK78S47O; SureChEMBL:SCHEMBL8452
Chemical structure download


Testosterone
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


Testosterone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.7342


Testosterone
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.7
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Testosterone
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000064724CLDN11833
ENSP00000190983WISP2800
ENSP00000199936HSD17B2927
ENSP00000206249ESR1987
ENSP00000215832MAPK1700
ENSP00000217386OXT877
ENSP00000221130GSR875
ENSP00000221421LHB942
ENSP00000221496AMH935
ENSP00000222002SULT2A1941
ENSP00000222304HAMP800
ENSP00000222382CYP3A43957
ENSP00000222982CYP3A5927
ENSP00000225577RPS6KB1725
ENSP00000231509NR3C1968
ENSP00000234111ODC1885
ENSP00000237527GHRH869
ENSP00000237612ABCG2700
ENSP00000241651MYOG834
ENSP00000242375AKR1D1979
ENSP00000245206GOT2834
ENSP00000245255PIWIL1800
ENSP00000248041CYP4F11888
ENSP00000249750ALDH1A2800
ENSP00000251566UGT2A3900
ENSP00000251849RAF1725
ENSP00000252723EPO828
ENSP00000254122FSHB838
ENSP00000254521HSD17B7907
ENSP00000256104FABP4837
ENSP00000256759FST880
ENSP00000257267C5AR2800
ENSP00000258743IL6885
ENSP00000259396ORM1824
ENSP00000259486ENPP2824
ENSP00000260433CYP19A1999
ENSP00000260630CYP1B1917
ENSP00000261465HSD11B1765
ENSP00000261835CYP46A1832
ENSP00000262160SMAD2816
ENSP00000263025MAPK3749
ENSP00000263826AKT3800
ENSP00000264228SRD5A3923
ENSP00000264634WNT5A847
ENSP00000264708POMC993
ENSP00000265077VCAN800
ENSP00000265339UBE2B800
ENSP00000265403UGT2B10900
ENSP00000268053CYP11A1958
ENSP00000270202AKT1953
ENSP00000271331PROK1826
ENSP00000271555MEF2D815
ENSP00000273430AGTR1826
ENSP00000274192SRD5A1949
ENSP00000275764STRA8869
ENSP00000276414GNRH1826
ENSP00000276571CRH864
ENSP00000277541NOTCH1818
ENSP00000282561GJA1816
ENSP00000283916TMPRSS11D786
ENSP00000283921HOXA10865
ENSP00000285979CYP2C18888
ENSP00000287936HMGCR786
ENSP00000294728VCAM1815
ENSP00000297323ADCY1822
ENSP00000297494NOS3939
ENSP00000297785ALDH1A1733
ENSP00000301141CYP2A6955
ENSP00000301146CYP2A7904
ENSP00000301464IGFBP6824
ENSP00000302150PRL977
ENSP00000302665IGF1987
ENSP00000302961HSPA4817
ENSP00000303174UGT1A6915
ENSP00000303248RXFP1800
ENSP00000304811UGT2B7911
ENSP00000304845UGT1A1928
ENSP00000305221UGT2B4908
ENSP00000306129DRD5826
ENSP00000306245FOS891
ENSP00000308032CYP2S1888
ENSP00000309124OLR1800
ENSP00000312652LEP913
ENSP00000314151KLK3767
ENSP00000315757LCP1800
ENSP00000316786HSD11B2802
ENSP00000317997DUOX1824
ENSP00000318631HSD17B6963
ENSP00000319814PCK1841
ENSP00000320401UGT2B17937
ENSP00000320709ADIPOQ902
ENSP00000321797FGF8839
ENSP00000321821CYP4F12888
ENSP00000322788MMP1815
ENSP00000323926TRPM8800
ENSP00000324648CYP2B6918
ENSP00000325822CYP11B2888
ENSP00000327251NOS2872
ENSP00000327652786
ENSP00000332679CYP2A13904
ENSP00000333534CYP2F1888
ENSP00000334246CYP4Z1888
ENSP00000337335SLC22A8786
ENSP00000337450CYP3A7952
ENSP00000337459NOS1790
ENSP00000337915CYP3A4945
ENSP00000339191CAV1820
ENSP00000341045UGT2B15934
ENSP00000341170PTN786
ENSP00000341189PTK2700
ENSP00000342007CYP1A2922
ENSP00000342850SERPINA6893
ENSP00000343838UGT1A10921
ENSP00000343925ESR2947
ENSP00000346148PRKAA1724
ENSP00000346768UGT1A9922
ENSP00000347046PDE5A849
ENSP00000349954CGB749
ENSP00000350941SRC824
ENSP00000351035HSD17B11907
ENSP00000353820CYP2D6913
ENSP00000353874TLR9841
ENSP00000354511COMT819
ENSP00000355920SLC22A2786
ENSP00000355930SLC22A1732
ENSP00000356162KISS1908
ENSP00000356213VIP837
ENSP00000356438PTGS2838
ENSP00000356694FASLG815
ENSP00000356832SGK1820
ENSP00000356958NR1I3779
ENSP00000357838OAT800
ENSP00000358421HSD3B1950
ENSP00000358424HSD3B2955
ENSP00000358511CNR1826
ENSP00000358525NGF955
ENSP00000358595CGA908
ENSP00000358640SLC16A1800
ENSP00000358903CYP17A1988
ENSP00000359478ABCC2878
ENSP00000360247CYP2J2888
ENSP00000360316DHCR24817
ENSP00000360317CYP2C8904
ENSP00000360968CYP4X1888
ENSP00000360991CYP4B1896
ENSP00000361125VEGFA845
ENSP00000361777SET800
ENSP00000362057NOX1824
ENSP00000362441ATRX815
ENSP00000362508UGT1A4921
ENSP00000362513UGT1A5922
ENSP00000362525UGT1A7921
ENSP00000362549UGT1A8921
ENSP00000363794HSD17B8908
ENSP00000363822AR999
ENSP00000364412HSD17B3962
ENSP00000366797SLC22A12800
ENSP00000367207MYC859
ENSP00000369050CYP1A1934
ENSP00000369757RPS6700
ENSP00000369816SHBG991
ENSP00000369927AKR1C3975
ENSP00000370129AKR1C2949
ENSP00000370253NKX3-1732
ENSP00000370254AKR1C1742
ENSP00000370473IGFBP3994
ENSP00000370571TH897
ENSP00000373169DRD3826
ENSP00000375881ALPP812
ENSP00000384708FSHR945
ENSP00000385834TF849
ENSP00000387683UGT2B11900
ENSP00000387888UGT2A2900
ENSP00000392423RELN804
ENSP00000396505800
ENSP00000412237IL10841
ENSP00000417517841
ENSP00000418532UGT1A3922
ENSP00000419361ADCY5800
ENSP00000419782CDK5800
ENSP00000420195SRSF10786
ENSP00000428205FBXO32848
ENSP00000434516TXNRD1840
ENSP00000466799HSD17B1896
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.