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2,3-Octanedione

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2,3-Octanedione
IUPAC Name: octane-2,3-dione
Molecular Formula: C8H14O2
SMILES: CCCCCC(=O)C(=O)C
Inchi: 1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3
Inchi Key: XCBBNTFYSLADTO-UHFFFAOYSA-N
Cas No: 585-25-1

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 11449
Zinc: ZINC1683674
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 142.099
Molar Refractivity 40.97
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 169.00 to 170.00
Vapor Pressure (mmHg@25.00 °C) 1.297
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 1.725
iLOGP 1.62
XLOGP3 1.50
WLOGP 1.72
MLOGP 1.04
ESOL Log S -1.34
ESOL Solubility (mg/ml) 6.55
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -1.82
Ali Solubility (mg/ml) 2.13
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.15
Silicos-IT Solubility (mg/ml) 1.02
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.662
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.328
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