NPs Basic Information
|
Name |
Ethyl benzoate
|
| Molecular Formula | C9H10O2 | |
| IUPAC Name* |
ethyl benzoate
|
|
| SMILES |
CCOC(=O)C1=CC=CC=C1
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| InChI |
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
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|
| InChIKey |
MTZQAGJQAFMTAQ-UHFFFAOYSA-N
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| Synonyms |
ETHYL BENZOATE; 93-89-0; Benzoic acid, ethyl ester; Benzoic ether; Ethyl benzenecarboxylate; Benzoic Acid Ethyl Ester; Benzoyl ethyl ether; Ethylester kyseliny benzoove; FEMA No. 2422; Benzoic acid-ethyl ester; CHEMBL510714; J115BRJ15H; BENZOIC ACID,ETHYL ESTER; NSC-8884; Ethyl benzoate (natural); (Ethyl benzoate)tricarbonylchromium; NSC 8884; EINECS 202-284-3; Ethylester kyseliny benzoove [Czech]; UNII-J115BRJ15H; AI3-01352; benzoic acid ethyl; MFCD00009109; Ethyl Benzoate Natural; Ethyl benzoate, >=99%; WLN: 2OVR; EC 202-284-3; DSSTox_CID_18696; DSSTox_RID_79386; ETHYL BENZOATE [MI]; DSSTox_GSID_38696; SCHEMBL55674; ETHYL BENZOATE [FCC]; ETHYL BENZOATE [FHFI]; ETHYL BENZOATE [INCI]; Benzoic Acid Ethyl Ester-[d5]; DTXSID3038696; Ethyl benzoate, puriss., 98%; FEMA 2422; NSC8884; CHEBI:156074; ZINC404389; Ethyl benzoate, analytical standard; Tox21_302021; BBL010500; BDBM50304448; STK025151; Ethyl benzoate, >=99%, FCC, FG; AKOS003596787; CAS-93-89-0; NCGC00255586-01; 70750-02-6; 70750-03-7; VS-02532; DB-002644; B0069; Ethyl benzoate, natural, >=99%, FCC, FG; FT-0622709; EN300-16131; Ethyl benzoate, Vetec(TM) reagent grade, 98%; A844728; Q421100; J-502070; Z53835169; F8880-7461; HYDROUS BENZOYL PEROXIDE IMPURITY C [EP IMPURITY]
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| CAS | 93-89-0 | |
| PubChem CID | 7165 | |
| ChEMBL ID | CHEMBL510714 |
*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: | 150.17 | ALogp: | 2.6 |
| 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: | 0.605 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.225 | MDCK Permeability: | 0.00003540 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.978 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.309 | Plasma Protein Binding (PPB): | 90.49% |
| Volume Distribution (VD): | 1.765 | Fu: | 7.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.982 | CYP1A2-substrate: | 0.674 |
| CYP2C19-inhibitor: | 0.831 | CYP2C19-substrate: | 0.161 |
| CYP2C9-inhibitor: | 0.296 | CYP2C9-substrate: | 0.27 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.187 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.214 |
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ADMET: Excretion
| Clearance (CL): | 11.339 | Half-life (T1/2): | 0.81 |
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ADMET: Toxicity
| hERG Blockers: | 0.077 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.468 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.42 | Carcinogencity: | 0.087 |
| Eye Corrosion: | 0.331 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.075 |
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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 | ||
| ENC000174 |  |
0.686 | D0X9RY |  |
0.556 | ||
| ENC000637 |  |
0.675 | D0Q8ZX |  |
0.524 | ||
| ENC000176 |  |
0.628 | D0G1VX |  |
0.500 | ||
| ENC001726 |  |
0.609 | D0B7OD |  |
0.469 | ||
| ENC000192 |  |
0.600 | D02YPG |  |
0.464 | ||
| ENC001012 |  |
0.587 | D00UYE |  |
0.414 | ||
| ENC000160 |  |
0.561 | D08MRN |  |
0.410 | ||
| ENC000013 |  |
0.556 | D0R1CR |  |
0.391 | ||
| ENC000076 |  |
0.556 | D05OIS |  |
0.385 | ||
| ENC001397 |  |
0.529 | D04DXN |  |
0.383 | ||