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Eugenyl benzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Eugenyl benzoate
IUPAC Name: (2-methoxy-4-prop-2-enylphenyl) benzoate
Molecular Formula: C17H16O3
SMILES: COC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=CC=C2
Inchi: 1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3
Inchi Key: ZOGNBLKDKPCKGB-UHFFFAOYSA-N
Cas No: 531-26-0

Functional Group

Acid
Esters
Ethers

Drug Likeness

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

Cross References

PubChem: 62362
Zinc: ZINC519080
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 268.31
Mass (g/mol) 268.11
Molar Refractivity 78.44
Net Charge
HBD
HBA 3
Rt Bonds 6
Rings 2
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 20
Aromatic Heavy Atoms 12
Melting Point (°C) 69-70
Boiling Point (°C@760.00mm Hg) 360.00 
Vapor Pressure (mmHg@25.00 °C) 0.000022
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 3.643
iLOGP 3.29
XLOGP3 4.37
WLOGP 3.64
MLOGP 3.74
ESOL Log S -4.30
ESOL Solubility (mg/ml) 0.013
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.83
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.58
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.047
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.862
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0