2-Cyclohexylcyclohexanone

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

Common Name: 2-Cyclohexylcyclohexanone
IUPAC Name: 2-cyclohexylcyclohexan-1-one
Molecular Formula: C12H20O
SMILES: C1CCC(CC1)C2CCCCC2=O
Inchi: 1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2
Inchi Key: UOBQDYFTAJKQAL-UHFFFAOYSA-N
Cas No: 90-42-6

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 7016
Zinc: ZINC1589884
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.29
Mass (g/mol) 180.151
Molar Refractivity 55.77
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) -32
Boiling Point (°C@760.00mm Hg) 264.00 to 265.00
Vapor Pressure (mmHg@25.00 °C) 0.01
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 3.326
iLOGP 2.65
XLOGP3 3.71
WLOGP 3.33
MLOGP 2.88
ESOL Log S -3.23
ESOL Solubility (mg/ml) 0.106
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.76
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.64
Silicos-IT Solubility (mg/ml) 0.41
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.924
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.3
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 1
OCT2 inhibitor 0