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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: 2-Hepten-4-one
IUPAC Name: (E)-hept-2-en-4-one
Molecular Formula: C7H12O
SMILES: CCCC(=O)C=CC
Inchi: 1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
Inchi Key: TXVAOITYBBWKMG-HWKANZROSA-N
Cas No: 4643-25-8

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: 5463238
Zinc: ZINC2037700
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) 156.00 to 157.00
Vapor Pressure (mmHg@25.00 °C) 2.703
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 1.932
iLOGP 2.06
XLOGP3 1.60
WLOGP 1.93
MLOGP 1.63
ESOL Log S -1.35
ESOL Solubility (mg/ml) 5.06
ESOL Solubility (mol/l) 0.045
ESOL Class: esol_class Very soluble
Ali Log S -1.57
Ali Solubility (mg/ml) 3.02
Ali Solubility (mol/l) 0.03
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) -5.85
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.372
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.865
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