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2-Methoxyphenyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methoxyphenyl acetate
IUPAC Name: (2-methoxyphenyl) acetate
Molecular Formula: C9H10O3
SMILES: CC(=O)OC1=CC=CC=C1OC
Inchi: 1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3
Inchi Key: BHJHPYFAYGAPLS-UHFFFAOYSA-N
Cas No: 613-70-7

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: 61155
Zinc: ZINC389574
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.17
Mass (g/mol) 166.063
Molar Refractivity 44.43
Net Charge
HBD
HBA 3
Rt Bonds 3
Rings 1
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 31.00 to 32.00
Boiling Point (°C@760.00mm Hg) 239.00 to 241.00
Vapor Pressure (mmHg@25.00 °C) 0.042
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.621
iLOGP 2.18
XLOGP3 1.38
WLOGP 1.62
MLOGP 1.64
ESOL Log S -1.91
ESOL Solubility (mg/ml) 2.04
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.73
Ali Solubility (mg/ml) 3.1
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.59
Silicos-IT Solubility (mg/ml) 0.42
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) -6.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.657
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.283
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