IMPPAT Phytochemical information: 
4-Pregnene-3,6,20-trione-tri-methyl oxime
4-Pregnene-3,6,20-trione-tri-methyl oxime
Summary

SMILES: CO/N=C/1\CC[C@]2(C(=C1)/C(=N/OC)/C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2/C(=N\OC)/C)C)C
InChI: InChI=1S/C24H37N3O3/c1-15(25-28-4)18-7-8-19-17-14-22(27-30-6)21-13-16(26-29-5)9-11-24(21,3)20(17)10-12-23(18,19)2/h13,17-20H,7-12,14H2,1-6H3/b25-15-,26-16+,27-22+/t17-,18+,19-,20-,23+,24+/m0/s1
InChIKey: YWQORUOYVXGVQG-SWPXCMJOSA-N
DeepSMILES: CO/N=C\CC[C@]C=C\6)/C=N/OC)))/C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5/C=N\OC)))/C))))))C)))))))))C
Scaffold Graph/Node/Bond level: N=C1C=C2C(=N)CC3C4CCCC4CCC3C2CC1
Scaffold Graph/Node level: NC1CCC2C(C1)C(N)CC1C3CCCC3CCC21
Scaffold Graph level: CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21
Functional groups: CO/N=C(\C)C=C(C)/C(=N/OC)C; CO/N=C(/C)C
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
Synonymous chemical names:
4-pregnene-3,6,20-trione-tri-methyl oxime
External chemical identifiers:
CID:CID_91745029
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
4-Pregnene-3,6,20-trione-tri-methyl oxime
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 415.58
Log P RDKit 5.2
Topological polar surface area (Å2) RDKit 64.77
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 3
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.25
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 19
Shape complexity RDKit 0.79
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
4-Pregnene-3,6,20-trione-tri-methyl oxime
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.467998
4-Pregnene-3,6,20-trione-tri-methyl oxime
ADME 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 -5.39
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No