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2,3-Hexanedione

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: 2,3-Hexanedione
IUPAC Name: hexane-2,3-dione
Molecular Formula: C6H10O2
SMILES: CCCC(=O)C(=O)C
Inchi: 1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3
Inchi Key: MWVFCEVNXHTDNF-UHFFFAOYSA-N
Cas No: 3848-24-6

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: 19707
Zinc: ZINC1663923
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.14
Mass (g/mol) 114.068
Molar Refractivity 31.36
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -30
Boiling Point (°C@760.00mm Hg) 128.00 
Vapor Pressure (mmHg@25.00 °C) 10
Vapor Density (Air =1) 3.9
Fraction Csp3 0.67
LogP 0.945
iLOGP 1.74
XLOGP3 0.42
WLOGP 0.94
MLOGP 0.35
ESOL Log S -0.61
ESOL Solubility (mg/ml) 27.7
ESOL Solubility (mol/l) 0.243
ESOL Class: esol_class Very soluble
Ali Log S -0.70
Ali Solubility (mg/ml) 22.6
Ali Solubility (mol/l) 0.2
Ali Class Very soluble
Silicos-IT LogSw -1.30
Silicos-IT Solubility (mg/ml) 5.67
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) -6.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.472
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.138
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