IMPPAT Phytochemical information: 
24-Ethylcholesta-7,22-dienol
24-Ethylcholesta-7,22-dienol
Summary

SMILES: CCC(C(CO)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCCC2)C
InChI: InChI=1S/C29H48O/c1-6-22(21(3)19-30)11-10-20(2)25-14-15-26-24-13-12-23-9-7-8-17-28(23,4)27(24)16-18-29(25,26)5/h10-11,13,20-23,25-27,30H,6-9,12,14-19H2,1-5H3/t20-,21?,22?,23?,25-,26+,27+,28+,29-/m1/s1
InChIKey: DBGTUWALVWZRLX-XQWCSVHFSA-N
DeepSMILES: CCCCCO))C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCCC6)))))))))))))))))C
Scaffold Graph/Node/Bond level: C1=C2C3CCCC3CCC2C2CCCCC2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Functional groups: CO; CC=CC; 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: Cholestane steroids|Stigmastane steroids
Synonymous chemical names:
24-ethylcholesta-7,22-dienol, 24-ethylcholesta-7, 22-dienol
External chemical identifiers:
CID:CID_129637553
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
24-Ethylcholesta-7,22-dienol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 412.7
Log P RDKit 7.8
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 29
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.31
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 25
Shape complexity RDKit 0.86
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
24-Ethylcholesta-7,22-dienol
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 2
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 0.441103
24-Ethylcholesta-7,22-dienol
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -2.58
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No