IMPPAT Phytochemical information: 
4alpha-Methyl-24-ethylcholesta-7,24-dienol
4alpha-Methyl-24-ethylcholesta-7,24-dienol
Summary

SMILES: CCC(=C(CO)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC[C@H]2C)C
InChI: InChI=1S/C30H50O/c1-7-23(22(4)19-31)11-10-21(3)26-14-15-27-24-12-13-25-20(2)9-8-17-29(25,5)28(24)16-18-30(26,27)6/h12,20-21,25-28,31H,7-11,13-19H2,1-6H3/t20-,21-,25?,26-,27+,28+,29+,30-/m1/s1
InChIKey: UJPWEHSKEFQHKM-IBZAAMGASA-N
DeepSMILES: CCC=CCO))C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCC[C@H]6C))))))))))))))))))C
Scaffold Graph/Node/Bond level: C1=C2C3CCCC3CCC2C2CCCCC2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Functional groups: CC(C)=C(C)C; CO; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Stigmastanes and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Stigmastane steroids
Synonymous chemical names:
4α-methyl-24-ethylcholesta-7,24-dienol
External chemical identifiers:
CID:CID_66727568; SureChEMBL:SCHEMBL568503
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
4alpha-Methyl-24-ethylcholesta-7,24-dienol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 426.73
Log P RDKit 8.34
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 26
Shape complexity RDKit 0.87
Number of rotatable bonds RDKit 6
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
4alpha-Methyl-24-ethylcholesta-7,24-dienol
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 3
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 0.42
4alpha-Methyl-24-ethylcholesta-7,24-dienol
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 -2.09
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