IMPPAT Phytochemical information: 
1-Cyclohexyl-1-(2-methylenecyclohexyl)ethanol

1-Cyclohexyl-1-(2-methylenecyclohexyl)ethanol
Summary

SMILES: C=C1CCCCC1C(C1CCCCC1)(O)C
InChI: InChI=1S/C15H26O/c1-12-8-6-7-11-14(12)15(2,16)13-9-4-3-5-10-13/h13-14,16H,1,3-11H2,2H3
InChIKey: KECDUJWBWIDGET-UHFFFAOYSA-N
DeepSMILES: C=CCCCCC6CCCCCCC6))))))O)C
Scaffold Graph/Node/Bond level: C=C1CCCCC1CC1CCCCC1
Scaffold Graph/Node level: CC1CCCCC1CC1CCCCC1
Scaffold Graph level: CC1CCCCC1CC1CCCCC1
Functional groups: C=C(C)C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
Synonymous chemical names:
1-cyclohexyl-1-(2-methylenecyclohexyl)ethanol
External chemical identifiers:
CID:CID_539416
Chemical structure download


1-Cyclohexyl-1-(2-methylenecyclohexyl)ethanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 222.37
Log P RDKit 4.06
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 15
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.13
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.87
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1-Cyclohexyl-1-(2-methylenecyclohexyl)ethanol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.7


1-Cyclohexyl-1-(2-methylenecyclohexyl)ethanol
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 -4.70
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