IMPPAT Phytochemical information: 
Testosterone-17beta-cypionate-3-methyloxime
Testosterone-17beta-cypionate-3-methyloxime
Summary

SMILES: CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CCC1CCCC1)C)C
InChI: InChI=1S/C28H43NO3/c1-27-16-14-21(29-31-3)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)32-26(30)13-8-19-6-4-5-7-19/h18-19,22-25H,4-17H2,1-3H3/b29-21+/t22-,23-,24-,25-,27-,28-/m0/s1
InChIKey: XZRZWUAVVGQJLU-WDKZWQIWSA-N
DeepSMILES: CO/N=C\CC[C@]C=C\6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5OC=O)CCCCCCC5)))))))))))))C)))))))))C
Scaffold Graph/Node/Bond level: N=C1C=C2CCC3C(CCC4C(OC(=O)CCC5CCCC5)CCC43)C2CC1
Scaffold Graph/Node level: NC1CCC2C(CCC3C2CCC2C(OC(O)CCC4CCCC4)CCC23)C1
Scaffold Graph level: CC(CCC1CCCC1)CC1CCC2C1CCC1C3CCC(C)CC3CCC21
Functional groups: CO/N=C(\C)C=C(C)C; CC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroid esters
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Androstane steroids
Synonymous chemical names:
Testosterone-17beta-cypionate-3-methyloxime
External chemical identifiers:
CID:CID_91745377
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Testosterone-17beta-cypionate-3-methyloxime
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 441.66
Log P RDKit 6.83
Topological polar surface area (Å2) RDKit 47.89
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.21
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.86
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Testosterone-17beta-cypionate-3-methyloxime
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.35
Testosterone-17beta-cypionate-3-methyloxime
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.05
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No