NPs Basic Information
|
Name |
Methyl benzoate
|
| Molecular Formula | C8H8O2 | |
| IUPAC Name* |
methyl benzoate
|
|
| SMILES |
COC(=O)C1=CC=CC=C1
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|
| InChI |
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
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|
| InChIKey |
QPJVMBTYPHYUOC-UHFFFAOYSA-N
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| Synonyms |
METHYL BENZOATE; 93-58-3; Methylbenzoate; Benzoic acid, methyl ester; benzoic acid methyl ester; Clorius; Methyl benzenecarboxylate; Essence of niobe; FEMA No. 2683; Oxidate le; NSC 9394; Methylester kyseliny benzoove; Methyl ester of benzoic acid; CHEBI:72775; 6618K1VJ9T; NSC-9394; DSSTox_CID_5572; DSSTox_RID_77836; DSSTox_GSID_25572; Methyl benzoate (natural); CAS-93-58-3; CCRIS 5851; HSDB 5283; EINECS 202-259-7; MFCD00008421; UN2938; Methylester kyseliny benzoove [Czech]; UNII-6618K1VJ9T; AI3-00525; benzoic acid methyl; methyloxycarbonylbenzene; CLORIUS-; benzoic acid methylester; Methyl benzoate, 99%; Benzoic acid-methyl ester; WLN: 1OVR; EC 202-259-7; SCHEMBL7200; METHYL BENZOATE [MI]; MLS001050185; CHEMBL16435; METHYL BENZOATE [FCC]; METHYL BENZOATE [FHFI]; METHYL BENZOATE [HSDB]; METHYL BENZOATE [INCI]; SCHEMBL4790973; DTXSID5025572; SCHEMBL10330498; NSC9394; Methyl benzoate, >=99% (GC); ZINC156868; ACT10969; Methyl benzoate, analytical standard; Tox21_201832; Tox21_303198; BBL010502; STK021498; AKOS000120640; Methyl benzoate, >=98%, FCC, FG; AT34734; UN 2938; Methyl benzoate, for synthesis, 98.0%; NCGC00091665-01; NCGC00091665-02; NCGC00256939-01; NCGC00259381-01; BP-31073; SMR001216584; VS-02533; B0074; FT-0622713; EN300-15500; Methyl benzoate, natural, >=98%, FCC, FG; C20645; A844641; Q417328; J-522592; Methyl benzoate [UN2938] [Keep away from food]; Z19825577; F0001-2239
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|
| CAS | 93-58-3 | |
| PubChem CID | 7150 | |
| ChEMBL ID | CHEMBL16435 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 136.15 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.552 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.281 | MDCK Permeability: | 0.00003260 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.951 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.749 | Plasma Protein Binding (PPB): | 85.80% |
| Volume Distribution (VD): | 1.465 | Fu: | 11.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.966 | CYP1A2-substrate: | 0.819 |
| CYP2C19-inhibitor: | 0.741 | CYP2C19-substrate: | 0.476 |
| CYP2C9-inhibitor: | 0.178 | CYP2C9-substrate: | 0.72 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.313 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.246 |
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ADMET: Excretion
| Clearance (CL): | 10.228 | Half-life (T1/2): | 0.863 |
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ADMET: Toxicity
| hERG Blockers: | 0.067 | Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.666 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.499 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.189 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.089 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000175 |  |
0.686 | D0X9RY |  |
0.606 | ||
| ENC000192 |  |
0.656 | D0G1VX |  |
0.442 | ||
| ENC000013 |  |
0.606 | D0B7OD |  |
0.438 | ||
| ENC000076 |  |
0.606 | D08MRN |  |
0.407 | ||
| ENC000637 |  |
0.600 | D04XPW |  |
0.406 | ||
| ENC001914 |  |
0.595 | D01ZJK |  |
0.405 | ||
| ENC000651 |  |
0.568 | D04DXN |  |
0.404 | ||
| ENC000176 |  |
0.558 | D0R1CR |  |
0.386 | ||
| ENC000208 |  |
0.553 | D05OIS |  |
0.378 | ||
| ENC000303 |  |
0.526 | D02PPN |  |
0.375 | ||