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6-Methyl-5-hepten-2-one

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: 6-Methyl-5-hepten-2-one
IUPAC Name: 6-methylhept-5-en-2-one
Molecular Formula: C8H14O
SMILES: CC(=CCCC(=O)C)C
Inchi: 1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
Inchi Key: UHEPJGULSIKKTP-UHFFFAOYSA-N
Cas No: 110-93-0

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 9862
Zinc: ZINC896810
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.20
Mass (g/mol) 126.104
Molar Refractivity 40.30
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -67.00 to -68.00
Boiling Point (°C@760.00mm Hg) 173.10  
Vapor Pressure (mmHg@25.00 °C) 1.277
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 2.322
iLOGP 2.23
XLOGP3 1.88
WLOGP 2.32
MLOGP 1.97
ESOL Log S -1.61
ESOL Solubility (mg/ml) 3.11
ESOL Solubility (mol/l) 0.025
ESOL Class: esol_class Very soluble
Ali Log S -1.86
Ali Solubility (mg/ml) 1.74
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.85
Silicos-IT Solubility (mg/ml) 1.79
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) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.395
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.569
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