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Menthone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Menthone
IUPAC Name: (2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
Molecular Formula: C7H10N2
SMILES: CC1CCC(C(=O)C1)C(C)C
Inchi: 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
Inchi Key: NFLGAXVYCFJBMK-BDAKNGLRSA-N
Cas No: 14073-97-3

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 26447
Zinc: ZINC967523
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.17
Mass (g/mol) 154.136
Molar Refractivity 36.93
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 25.78
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -6.00 to -5.00
Boiling Point (°C@760.00mm Hg) 207.00 to 210.00
Vapor Pressure (mmHg@25.00 °C) 0.256
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 2.648
iLOGP 1.73
XLOGP3 0.95
WLOGP 1.40
MLOGP 0.22
ESOL Log S -1.69
ESOL Solubility (mg/ml) 2.5
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -1.08
Ali Solubility (mg/ml) 10.2
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -2.77
Silicos-IT Solubility (mg/ml) 0.21
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) -6.37
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.751
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.959
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