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5-Methyl-2-hepten-4-one

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 5-Methyl-2-hepten-4-one
IUPAC Name: (E)-5-methylhept-2-en-4-one
Molecular Formula: C13H22O2
SMILES: CCC(C)C(=O)C=CC
Inchi: 1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
Inchi Key: ARJWAURHQDJJAC-GQCTYLIASA-N
Cas No: 81925-81-7

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 5362588
Zinc: ZINC100003881
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 210.31
Mass (g/mol) 126.104
Molar Refractivity 64.94
Net Charge
HBD
HBA 2
Rt Bonds 9
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 170.00 to 173.00
Vapor Pressure (mmHg@25.00 °C) 1.247
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 2.178
iLOGP 3.67
XLOGP3 4.53
WLOGP 3.63
MLOGP 3.22
ESOL Log S -3.40
ESOL Solubility (mg/ml) 0.083
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.80
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.96
Silicos-IT Solubility (mg/ml) 0.23
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.37
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.741
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.339
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