NPs Basic Information
|
Name |
Methyl phenylacetate
|
| Molecular Formula | C9H10O2 | |
| IUPAC Name* |
methyl 2-phenylacetate
|
|
| SMILES |
COC(=O)CC1=CC=CC=C1
|
|
| InChI |
InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
|
|
| InChIKey |
CRZQGDNQQAALAY-UHFFFAOYSA-N
|
|
| Synonyms |
METHYL PHENYLACETATE; 101-41-7; Methyl 2-phenylacetate; Benzeneacetic acid, methyl ester; Methyl benzeneacetate; Phenylacetic Acid Methyl Ester; Methyl alpha-toluate; Methyl phenylethanoate; Methyl benzeneethanoate; Phenylacetic acid, methyl ester; Acetic acid, phenyl-, methyl ester; FEMA No. 2733; METHYLPHENYLACETATE; D4PDC41X96; Phenyl-acetic acid methyl ester; NSC-9405; methyl phenyl acetate; NSC-401667; Methyl .alpha.-toluate; WLN: 1OV1R; Methyl 2-phenyl acetate; EINECS 202-940-9; NSC 401667; UNII-D4PDC41X96; Mephaneine; AI3-01971; methyl a-toluate; methy phenylacetate; methyl benzylformate; Phenylacetic acid methyl; EC 202-940-9; SCHEMBL4675; DSSTox_CID_24352; DSSTox_RID_80161; DSSTox_GSID_44352; benzene acetic acid methyl ester; CHEMBL3189123; DTXSID1044352; 2-Phenylacetic acid methyl ester; FEMA 2733; HSDB 8384; Methyl ester of Phenylacetic acid; NSC9405; CHEBI:167404; METHYL PHENYLACETATE [FCC]; ZINC388061; METHYL PHENYLACETATE [FHFI]; alpha-phenylacetic acid methyl ester; Tox21_300792; BBL010506; MFCD00008453; NSC401667; STL146152; AKOS000119976; CS-W018528; Methyl phenylacetate, analytical standard; NCGC00248170-01; NCGC00254696-01; CAS-101-41-7; HY-76063; Methyl phenylacetate, >=98%, FCC, FG; PHENYLACETIC ACID METHYL ESTER [MI]; FT-0653159; P0125; D77850; Methyl phenylacetate, ReagentPlus(R), >=99%; Q390681; Methyl phenylacetate, Vetec(TM) reagent grade, 98%
|
|
| CAS | 101-41-7 | |
| PubChem CID | 7559 | |
| ChEMBL ID | CHEMBL3189123 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 150.17 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.602 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.352 | MDCK Permeability: | 0.00005490 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.761 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.976 | Plasma Protein Binding (PPB): | 45.52% |
| Volume Distribution (VD): | 0.571 | Fu: | 34.13% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.834 | CYP1A2-substrate: | 0.352 |
| CYP2C19-inhibitor: | 0.734 | CYP2C19-substrate: | 0.711 |
| CYP2C9-inhibitor: | 0.214 | CYP2C9-substrate: | 0.315 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.312 |
| CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.407 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.557 | Half-life (T1/2): | 0.888 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.237 |
| Drug-inuced Liver Injury (DILI): | 0.804 | AMES Toxicity: | 0.075 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.449 | Carcinogencity: | 0.287 |
| Eye Corrosion: | 0.812 | Eye Irritation: | 0.958 |
| Respiratory Toxicity: | 0.07 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
Showing 1 to 10 of 10 entries