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Methyl phenylacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 25 ppb

General Information

Common Name: Methyl phenylacetate
IUPAC Name: methyl 2-phenylacetate
Molecular Formula: C9H10O2
SMILES: COC(=O)CC1=CC=CC=C1
Inchi: 1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Inchi Key: CRZQGDNQQAALAY-UHFFFAOYSA-N
Cas No: 101-41-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 7559
Zinc: ZINC388061
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.17
Mass (g/mol) 150.068
Molar Refractivity 42.31
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 215.00 to 217.00
Vapor Pressure (mmHg@25.00 °C) 0.129
Vapor Density (Air =1) 5.1
Fraction Csp3 0.22
LogP 1.402
iLOGP 2.02
XLOGP3 1.83
WLOGP 1.40
MLOGP 1.98
ESOL Log S -2.13
ESOL Solubility (mg/ml) 1.11
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.00
Ali Solubility (mg/ml) 1.49
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.86
Silicos-IT Solubility (mg/ml) 0.21
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) -5.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.767
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.482
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