IMPPAT Phytochemical information: 
24,24-Dimethyllanosta-9(11),25-dien-3-one
24,24-Dimethyllanosta-9(11),25-dien-3-one
Summary

SMILES: C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CCC(C(=C)C)(C)C
InChI: InChI=1S/C32H52O/c1-21(2)28(4,5)17-13-22(3)23-14-19-32(10)25-11-12-26-29(6,7)27(33)16-18-30(26,8)24(25)15-20-31(23,32)9/h15,22-23,25-26H,1,11-14,16-20H2,2-10H3/t22-,23-,25-,26+,30-,31-,32+/m1/s1
InChIKey: XLPUJQBSABTDNL-FATXZUKSSA-N
DeepSMILES: C[C@@H][C@H]CC[C@@][C@]5C)CC=C[C@H]6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))CCCC=C)C))C)C
Scaffold Graph/Node/Bond level: O=C1CCC2C3=CCC4CCCC4C3CCC2C1
Scaffold Graph/Node level: OC1CCC2C(CCC3C4CCCC4CCC23)C1
Scaffold Graph level: CC1CCC2C(CCC3C4CCCC4CCC23)C1
Functional groups: CC=C(C)C; CC(=O)C; C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Ergostane steroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids
Synonymous chemical names:
24,24-dimethyllanosta-9(11),25-dien-3-one
External chemical identifiers:
CID:CID_14589226; ChEMBL:CHEMBL2059286; ZINC:ZINC000034326993
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
24,24-Dimethyllanosta-9(11),25-dien-3-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 452.77
Log P RDKit 9.18
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.22
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 27
Shape complexity RDKit 0.84
Number of rotatable bonds RDKit 5
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
24,24-Dimethyllanosta-9(11),25-dien-3-one
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 3
Ghose filter RDKit Failed
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 0.379875
24,24-Dimethyllanosta-9(11),25-dien-3-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -1.91
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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