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4-Ethyl-6-hepten-3-one

Odors

Receptor Interaction

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

General Information

Common Name: 4-Ethyl-6-hepten-3-one
IUPAC Name: 4-ethylhept-6-en-3-one
Molecular Formula: C9H16O2
SMILES: CCC(CC=C)C(=O)CC
Inchi: 1S/C9H16O/c1-4-7-8(5-2)9(10)6-3/h4,8H,1,5-7H2,2-3H3
Inchi Key: SUOMOGSVQCEXBO-UHFFFAOYSA-N
Cas No: 131671-56-2

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: 15273629
Zinc: ZINC59103313
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.22
Mass (g/mol) 140.12
Molar Refractivity 44.62
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings
TPSA 37.30
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 186.00 to 188.00
Vapor Pressure (mmHg@25.00 °C) 0.645
Vapor Density (Air =1)
Fraction Csp3 0.89
LogP 2.568
iLOGP 1.72
XLOGP3 1.67
WLOGP 1.37
MLOGP 1.07
ESOL Log S -1.79
ESOL Solubility (mg/ml) 2.51
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -2.07
Ali Solubility (mg/ml) 1.34
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -0.99
Silicos-IT Solubility (mg/ml) 16
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.07
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.605
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.608
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