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Benzyl isoeugenol

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Benzyl isoeugenol
IUPAC Name: 2-methoxy-1-phenylmethoxy-4-[(E)-prop-1-enyl]benzene
Molecular Formula: C13H16O2
SMILES: CC=CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OC
Inchi: 1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+
Inchi Key: YKSSSKBJDZDZTD-XVNBXDOJSA-N
Cas No: 120-11-6

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 764139
Zinc: ZINC238671
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.26
Mass (g/mol) 254.131
Molar Refractivity 61.85
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 59.00 to 63.00
Boiling Point (°C@760.00mm Hg) 282.00 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.31
LogP 4.307
iLOGP 2.97
XLOGP3 3.95
WLOGP 2.79
MLOGP 3.04
ESOL Log S -3.56
ESOL Solubility (mg/ml) 0.056
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.20
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.41
Silicos-IT Solubility (mg/ml) 0.08
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) -4.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.996
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.378
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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