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Benzyl eugenol

Odors

Receptor Interaction

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

General Information

Common Name: Benzyl eugenol
IUPAC Name: 2-methoxy-1-phenylmethoxy-4-prop-2-enylbenzene
Molecular Formula: C17H18O2
SMILES: COC1=C(C=CC(=C1)CC=C)OCC2=CC=CC=C2
Inchi: 1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3
Inchi Key: NSCLRALYUOMPCL-UHFFFAOYSA-N
Cas No: 57371-42-3

Functional Group

Alkene
Ethers

Drug Likeness

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

Cross References

PubChem: 93649
Zinc: ZINC39368
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 254.32
Mass (g/mol) 254.131
Molar Refractivity 78.02
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings 2
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 411.00 to 412.00
Vapor Pressure (mmHg@25.00 °C) 0.00003
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 4.003
iLOGP 3.30
XLOGP3 4.20
WLOGP 3.85
MLOGP 3.62
ESOL Log S -4.13
ESOL Solubility (mg/ml) 0.019
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.30
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.04
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.87
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.924
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.692
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 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0