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Ethyl vanillate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl vanillate
IUPAC Name: ethyl 4-hydroxy-3-methoxybenzoate
Molecular Formula: C10H12O4
SMILES: CCOC(=O)C1=CC(=C(C=C1)O)OC
Inchi: 1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
Inchi Key: MWAYRGBWOVHDDZ-UHFFFAOYSA-N
Cas No: 617-05-0

Functional Group

Alcohols
Esters
Ethers

Drug Likeness

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

Cross References

PubChem: 12038
Zinc: ZINC394800
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.20
Mass (g/mol) 196.074
Molar Refractivity 51.04
Net Charge
HBD 1
HBA 4
Rt Bonds 4
Rings 1
TPSA 55.76
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 44
Boiling Point (°C@760.00mm Hg) 292
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.577
iLOGP 1.98
XLOGP3 2.12
WLOGP 1.58
MLOGP 1.36
ESOL Log S -2.45
ESOL Solubility (mg/ml) 0.704
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.92
Ali Solubility (mg/ml) 0.24
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.44
Silicos-IT Solubility (mg/ml) 0.72
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) -5.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.969
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.019
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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