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3-Methylcyclohexanol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: 3-Methylcyclohexanol
IUPAC Name: 3-methylcyclohexan-1-ol
Molecular Formula: C7H14O
SMILES: CC1CCCC(C1)O
Inchi: 1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
Inchi Key: HTSABYAWKQAHBT-UHFFFAOYSA-N
Cas No: 591-23-1

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 11566
Zinc: ZINC1712308
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.19
Mass (g/mol) 114.104
Molar Refractivity 34.81
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -5.5
Boiling Point (°C@760.00mm Hg) 162.00 to 164.00
Vapor Pressure (mmHg@25.00 °C) 0.475
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.557
iLOGP 2.02
XLOGP3 1.79
WLOGP 1.56
MLOGP 1.49
ESOL Log S -1.68
ESOL Solubility (mg/ml) 2.41
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -1.83
Ali Solubility (mg/ml) 1.68
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -0.84
Silicos-IT Solubility (mg/ml) 16.5
Silicos-IT Solubility (mol/l) 0.14
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.678
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.217
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0