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3-Methylcyclohexanone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Methylcyclohexanone
IUPAC Name: 3-methylcyclohexan-1-one
Molecular Formula: C7H12O
SMILES: CC1CCCC(=O)C1
Inchi: 1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
Inchi Key: UJBOOUHRTQVGRU-UHFFFAOYSA-N
Cas No: 591-24-2

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 11567
Zinc: ZINC3860607
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.17
Mass (g/mol) 112.089
Molar Refractivity 33.85
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -73.5
Boiling Point (°C@760.00mm Hg) 169.00 to 170.00
Vapor Pressure (mmHg@25.00 °C) 1.575
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 1.766
iLOGP 1.77
XLOGP3 1.37
WLOGP 1.77
MLOGP 1.35
ESOL Log S -1.40
ESOL Solubility (mg/ml) 4.48
ESOL Solubility (mol/l) 0.04
ESOL Class: esol_class Very soluble
Ali Log S -1.33
Ali Solubility (mg/ml) 5.23
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -1.53
Silicos-IT Solubility (mg/ml) 3.3
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) -6.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.526
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.015
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