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2-Hexen-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-Hexen-4-one
IUPAC Name: (E)-hex-4-en-3-one
Molecular Formula: C6H10O
SMILES: CCC(=O)C=CC
Inchi: 1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+
Inchi Key: FEWIGMWODIRUJM-HWKANZROSA-N
Cas No: 2497-21-4

Functional Group

Esters
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5365811
Zinc: ZINC100011250
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 98.14
Mass (g/mol) 98.073
Molar Refractivity 30.68
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 135.00 to 137.00
Vapor Pressure (mmHg@25.00 °C) 6.71
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.542
iLOGP 1.81
XLOGP3 1.24
WLOGP 1.54
MLOGP 1.28
ESOL Log S -1.10
ESOL Solubility (mg/ml) 7.84
ESOL Solubility (mol/l) 0.08
ESOL Class: esol_class Very soluble
Ali Log S -1.20
Ali Solubility (mg/ml) 6.24
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -1.01
Silicos-IT Solubility (mg/ml) 9.48
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) -6.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.241
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.335
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