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1,2-Cyclohexanedione

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1,2-Cyclohexanedione
IUPAC Name: cyclohexane-1,2-dione
Molecular Formula: C6H8O2
SMILES: C1CCC(=O)C(=O)C1
Inchi: 1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
Inchi Key: OILAIQUEIWYQPH-UHFFFAOYSA-N
Cas No: 765-87-7

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: 13006
Zinc: ZINC100003928
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.13
Mass (g/mol) 112.052
Molar Refractivity 29.24
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 40
Boiling Point (°C@760.00mm Hg) 193.00 to 195.00
Vapor Pressure (mmHg@25.00 °C) 0.452
Vapor Density (Air =1) 3.9
Fraction Csp3 0.67
LogP 0.699
iLOGP 0.82
XLOGP3 -0.05
WLOGP 0.70
MLOGP -0.04
ESOL Log S -0.50
ESOL Solubility (mg/ml) 35.2
ESOL Solubility (mol/l) 0.314
ESOL Class: esol_class Very soluble
Ali Log S -0.22
Ali Solubility (mg/ml) 68.1
Ali Solubility (mol/l) 0.61
Ali Class Very soluble
Silicos-IT LogSw -1.26
Silicos-IT Solubility (mg/ml) 6.09
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.39
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.786
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