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3-Hepten-2-one

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Hepten-2-one
IUPAC Name: (E)-hept-3-en-2-one
Molecular Formula: C7H12O
SMILES: CCCC=CC(=O)C
Inchi: 1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
Inchi Key: JHHZQADGLDKIPM-AATRIKPKSA-N
Cas No: 1119-44-4

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 5364578
Zinc: ZINC2039894
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.17
Mass (g/mol) 112.089
Molar Refractivity 35.49
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 63.00 @ 13.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 2.703
Vapor Density (Air =1) >1
Fraction Csp3 0.57
LogP 1.932
iLOGP 2.05
XLOGP3 1.74
WLOGP 1.93
MLOGP 1.63
ESOL Log S -1.43
ESOL Solubility (mg/ml) 4.13
ESOL Solubility (mol/l) 0.037
ESOL Class: esol_class Very soluble
Ali Log S -1.72
Ali Solubility (mg/ml) 2.16
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.44
Silicos-IT Solubility (mg/ml) 4.04
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.658
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.66
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