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Eugenyl phenylacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Eugenyl phenylacetate
IUPAC Name: (2-methoxy-4-prop-2-enylphenyl) 2-phenylacetate
Molecular Formula: C11H14O2
SMILES: COC1=C(C=CC(=C1)CC=C)OC(=O)CC2=CC=CC=C2
Inchi: 1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3
Inchi Key: JEEUACXJJPNYOL-UHFFFAOYSA-N
Cas No: 10402-33-2

Functional Group

Esters
Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 25238
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.23
Mass (g/mol) 282.126
Molar Refractivity 51.92
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 384.00 to 385.00
Vapor Pressure (mmHg@25.00 °C) 0.000001
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP
iLOGP 2.48
XLOGP3 2.40
WLOGP 2.35
MLOGP 2.58
ESOL Log S -2.53
ESOL Solubility (mg/ml) 0.521
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.59
Ali Solubility (mg/ml) 0.45
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.31
Silicos-IT Solubility (mg/ml) 0.09
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.903
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.73
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