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2-Cyclohexylethanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Cyclohexylethanol
IUPAC Name: 2-cyclohexylethanol
Molecular Formula: C8H16O
SMILES: C1CCC(CC1)CCO
Inchi: 1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2
Inchi Key: QJQZRLXDLORINA-UHFFFAOYSA-N
Cas No: 4442-79-9

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: 20508
Zinc: ZINC1656270
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.21
Mass (g/mol) 128.12
Molar Refractivity 39.62
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -20
Boiling Point (°C@760.00mm Hg) 222
Vapor Pressure (mmHg@25.00 °C) 0.051
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.949
iLOGP 2.17
XLOGP3 2.64
WLOGP 1.95
MLOGP 1.83
ESOL Log S -2.17
ESOL Solubility (mg/ml) 0.875
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.72
Ali Solubility (mg/ml) 0.25
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.51
Silicos-IT Solubility (mg/ml) 3.95
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.21
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.807
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.307
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