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Cyclohexylacetic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cyclohexylacetic acid
IUPAC Name: 2-cyclohexylacetic acid
Molecular Formula: C14H30O2
SMILES: C1CCC(CC1)CC(=O)O
Inchi: 1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
Inchi Key: LJOODBDWMQKMFB-UHFFFAOYSA-N
Cas No: 5292-21-7

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 1
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 21363
Zinc: ZINC6660884
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 230.39
Mass (g/mol) 142.099
Molar Refractivity 71.58
Net Charge -1
HBD
HBA 2
Rt Bonds 12
Rings 1
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 28.00 to 33.00
Boiling Point (°C@760.00mm Hg) 242.00 to 243.00
Vapor Pressure (mmHg@25.00 °C) 0.029
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.041
iLOGP 4.11
XLOGP3 5.13
WLOGP 4.53
MLOGP 3.43
ESOL Log S -3.71
ESOL Solubility (mg/ml) 0.045
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.26
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.63
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.06
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.795
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.576
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