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Veratryl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Veratryl acetate
IUPAC Name: (3,4-dimethoxyphenyl)methyl acetate
Molecular Formula: C11H14O4
SMILES: CC(=O)OCC1=CC(=C(C=C1)OC)OC
Inchi: 1S/C11H14O4/c1-8(12)15-7-9-4-5-10(13-2)11(6-9)14-3/h4-6H,7H2,1-3H3
Inchi Key: KQWHHDCWLCCRLQ-UHFFFAOYSA-N
Cas No: 53751-40-9

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 104598
Zinc: ZINC5166219
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 210.23
Mass (g/mol) 210.089
Molar Refractivity 55.29
Net Charge
HBD
HBA 4
Rt Bonds 5
Rings 1
TPSA 44.76
Hetero Atoms 4
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 240.00 
Vapor Pressure (mmHg@25.00 °C) 0.00334
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 1.767
iLOGP 2.60
XLOGP3 1.18
WLOGP 1.61
MLOGP 1.38
ESOL Log S -1.85
ESOL Solubility (mg/ml) 2.95
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -1.72
Ali Solubility (mg/ml) 4.05
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -3.14
Silicos-IT Solubility (mg/ml) 0.15
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) -6.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.507
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.599
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
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