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2-Cyclohexen-1-one

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Cyclohexen-1-one
IUPAC Name: cyclohex-2-en-1-one
Molecular Formula: C6H8O
SMILES: C1CC=CC(=O)C1
Inchi: 1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
Inchi Key: FWFSEYBSWVRWGL-UHFFFAOYSA-N
Cas No: 930-68-7

Functional Group

Esters
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 13594
Zinc: ZINC100004096
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 96.13
Mass (g/mol) 96.058
Molar Refractivity 28.57
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -53
Boiling Point (°C@760.00mm Hg) 170
Vapor Pressure (mmHg@25.00 °C) 3.62
Vapor Density (Air =1) 3.3
Fraction Csp3 0.50
LogP 1.296
iLOGP 1.50
XLOGP3 0.61
WLOGP 1.30
MLOGP 0.89
ESOL Log S -0.82
ESOL Solubility (mg/ml) 14.5
ESOL Solubility (mol/l) 0.151
ESOL Class: esol_class Very soluble
Ali Log S -0.54
Ali Solubility (mg/ml) 27.6
Ali Solubility (mol/l) 0.29
Ali Class Very soluble
Silicos-IT LogSw -0.88
Silicos-IT Solubility (mg/ml) 12.6
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.305
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.558
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