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4-Methoxybenzyl acetate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: 4-Methoxybenzyl acetate
IUPAC Name: (4-methoxyphenyl)methyl acetate
Molecular Formula: C10H12O3
SMILES: CC(=O)OCC1=CC=C(C=C1)OC
Inchi: 1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
Inchi Key: HFNGYHHRRMSKEU-UHFFFAOYSA-N
Cas No: 104-21-2

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: 7695
Zinc: ZINC1677778
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.20
Mass (g/mol) 180.079
Molar Refractivity 48.80
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings 1
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 84
Boiling Point (°C@760.00mm Hg) 270
Vapor Pressure (mmHg@25.00 °C) 0.021
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.758
iLOGP 2.40
XLOGP3 1.93
WLOGP 1.61
MLOGP 1.67
ESOL Log S -2.25
ESOL Solubility (mg/ml) 1.01
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.30
Ali Solubility (mg/ml) 0.9
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.00
Silicos-IT Solubility (mg/ml) 0.18
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) -6.03
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.517
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.604
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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