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Name |
Methyl phenylacetate
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Molecular Formula | C9H10O2 | |
IUPAC Name* |
methyl 2-phenylacetate
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SMILES |
COC(=O)CC1=CC=CC=C1
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InChI |
InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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InChIKey |
CRZQGDNQQAALAY-UHFFFAOYSA-N
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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%
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CAS | 101-41-7 | |
PubChem CID | 7559 | |
ChEMBL ID | CHEMBL3189123 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.976 | Plasma Protein Binding (PPB): | 45.52% |
Volume Distribution (VD): | 0.571 | Fu: | 34.13% |
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 |
Clearance (CL): | 12.557 | Half-life (T1/2): | 0.888 |
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 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000218 | 0.686 | D07ONP | 0.523 | ||||
ENC005854 | 0.639 | D05OIS | 0.500 | ||||
ENC000054 | 0.639 | D0R1CR | 0.488 | ||||
ENC000219 | 0.639 | D0T3LF | 0.475 | ||||
ENC000308 | 0.590 | D05BMG | 0.475 | ||||
ENC000596 | 0.585 | D0P2GK | 0.467 | ||||
ENC002915 | 0.553 | D0U0RZ | 0.452 | ||||
ENC000174 | 0.553 | D00DZN | 0.447 | ||||
ENC000216 | 0.548 | D0P6UB | 0.442 | ||||
ENC000597 | 0.545 | D0X9RY | 0.436 |