NPs Basic Information
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Name |
Ethyl anthranilate
|
| Molecular Formula | C9H11NO2 | |
| IUPAC Name* |
ethyl 2-aminobenzoate
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|
| SMILES |
CCOC(=O)C1=CC=CC=C1N
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|
| InChI |
InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3
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|
| InChIKey |
TWLLPUMZVVGILS-UHFFFAOYSA-N
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| Synonyms |
ETHYL ANTHRANILATE; Ethyl 2-aminobenzoate; 87-25-2; Ethyl o-aminobenzoate; Anthranilic acid, ethyl ester; 2-Aminobenzoic acid ethyl ester; Benzoic acid, 2-amino-, ethyl ester; 2-Carboethoxyaniline; o-(Ethoxycarbonyl)aniline; Benzoic acid, o-amino-, ethyl ester; 2-(Ethoxycarbonyl)aniline; FEMA No. 2421; Anthranilic Acid Ethyl Ester; ethyl-o-aminobenzoate; 1333-08-0; 2-Aminobenzoic acid, ethyl ester; 37-25-2; ETHYL-2-AMINOBENZOATE; 2-Amino-benzoic acid ethyl ester; 38Y050IUE4; NSC-4146; MFCD00007711; DSSTox_CID_5272; DSSTox_RID_77722; DSSTox_GSID_25272; CAS-87-25-2; CCRIS 6238; HSDB 404; NSC 4146; EINECS 201-735-1; BRN 0878874; Anaesthesine; UNII-38Y050IUE4; AI3-02377; o-carbethoxyaniline; Benzoic acid, amino-, ethyl ester; o-ethoxycarbonylaniline; 2-Aminobenzoic acid ethyl; WLN: ZR BVO2; Anthranilic acid, ethyl ester (6CI,7CI,8CI); Oprea1_179888; SCHEMBL34474; MLS002415730; CHEMBL1332922; DTXSID6025272; ETHYL ANTHRANILATE [FCC]; SCHEMBL20634912; Ethyl 2-aminobenzoate, >=99%; FEMA 2421; 2-amino benzoic acid ethyl ester; ETHYL ANTHRANILATE [FHFI]; ETHYL ANTHRANILATE [HSDB]; NSC4146; CHEBI:173741; HMS2268O06; ZINC3861699; Tox21_202019; Tox21_303197; BBL027654; STK386184; AKOS001276737; NCGC00091211-01; NCGC00091211-02; NCGC00257226-01; NCGC00259568-01; SMR001252260; VS-08575; DB-056988; Ethyl 2-aminobenzoate, >=96%, FCC, FG; A0499; CS-0070766; FT-0626162; H11236; A842055; W-104037; Q27256834; F0001-2161
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|
| CAS | 87-25-2 | |
| PubChem CID | 6877 | |
| ChEMBL ID | CHEMBL1332922 |
*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: | 165.19 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.383 | MDCK Permeability: | 0.00005540 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.202 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.171 |
| 30% Bioavailability (F30%): | 0.979 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 74.13% |
| Volume Distribution (VD): | 1.477 | Fu: | 30.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.55 |
| CYP2C19-inhibitor: | 0.814 | CYP2C19-substrate: | 0.511 |
| CYP2C9-inhibitor: | 0.381 | CYP2C9-substrate: | 0.261 |
| CYP2D6-inhibitor: | 0.209 | CYP2D6-substrate: | 0.653 |
| CYP3A4-inhibitor: | 0.225 | CYP3A4-substrate: | 0.184 |
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ADMET: Excretion
| Clearance (CL): | 9.354 | Half-life (T1/2): | 0.484 |
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ADMET: Toxicity
| hERG Blockers: | 0.084 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.18 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.377 | Carcinogencity: | 0.155 |
| Eye Corrosion: | 0.092 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.829 |
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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 | ||
| ENC000303 |  |
0.703 | D0Q8ZX |  |
0.500 | ||
| ENC000175 |  |
0.561 | D02YPG |  |
0.400 | ||
| ENC000154 |  |
0.540 | D07HBX |  |
0.395 | ||
| ENC000846 |  |
0.492 | D0GY5Z |  |
0.388 | ||
| ENC000302 |  |
0.491 | D0N3UL |  |
0.346 | ||
| ENC001333 |  |
0.465 | D0G2MH |  |
0.333 | ||
| ENC000104 |  |
0.465 | D00UYE |  |
0.333 | ||
| ENC000301 |  |
0.453 | D0FN7J |  |
0.333 | ||
| ENC001356 |  |
0.449 | D0L5PO |  |
0.328 | ||
| ENC002235 |  |
0.438 | D07NAJ |  |
0.323 | ||