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6-Methyl-3-hepten-2-one

Odors

Receptor Interaction

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

General Information

Common Name: 6-Methyl-3-hepten-2-one
IUPAC Name: (E)-6-methylhept-3-en-2-one
Molecular Formula: C8H14O
SMILES: CC(C)CC=CC(=O)C
Inchi: 1S/C8H14O/c1-7(2)5-4-6-8(3)9/h4,6-7H,5H2,1-3H3/b6-4+
Inchi Key: RSNMTAYSENLHOW-GQCTYLIASA-N
Cas No: 2009-74-7

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 5462986
Zinc: ZINC5359455
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)
Boiling Point (°C@760.00mm Hg) 174.00 to 178.00
Vapor Pressure (mmHg@25.00 °C) 0.962
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 2.178
iLOGP 2.17
XLOGP3 2.00
WLOGP 2.18
MLOGP 1.97
ESOL Log S -1.68
ESOL Solubility (mg/ml) 2.61
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -1.99
Ali Solubility (mg/ml) 1.31
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.49
Silicos-IT Solubility (mg/ml) 4.06
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.888
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.763
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