NPs Basic Information
|
Name |
2-(2-Hydroxyphenyl)-4-thiazolecarboxylic acid
|
| Molecular Formula | C10H7NO3S | |
| IUPAC Name* |
2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
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|
| SMILES |
C1=CC=C(C(=C1)C2=NC(=CS2)C(=O)O)O
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|
| InChI |
InChI=1S/C10H7NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-5,12H,(H,13,14)
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|
| InChIKey |
UCVBEULMPJTLLH-UHFFFAOYSA-N
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|
| Synonyms |
Aeruginoic acid; 27501-91-3; 2-(2-hydroxyphenyl)thiazole-4-carboxylic acid; 2-(2-Hydroxyphenyl)-4-thiazolecarboxylic acid; SCHEMBL9823334; DTXSID50710728; 2-(6-Oxocyclohexa-2,4-dien-1-ylidene)-2,3-dihydro-1,3-thiazole-4-carboxylic acid
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|
| CAS | 27501-91-3 | |
| PubChem CID | 136077166 | |
| ChEMBL ID | NA |
*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: | 221.23 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.817 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.457 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.159 | Plasma Protein Binding (PPB): | 93.81% |
| Volume Distribution (VD): | 0.242 | Fu: | 8.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.427 | CYP1A2-substrate: | 0.078 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.046 |
| CYP2C9-inhibitor: | 0.197 | CYP2C9-substrate: | 0.16 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.104 |
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ADMET: Excretion
| Clearance (CL): | 1.214 | Half-life (T1/2): | 0.74 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.748 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.07 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.083 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.717 |
| Respiratory Toxicity: | 0.96 |
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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 | ||
| ENC004703 |  |
0.450 | D07HBX |  |
0.468 | ||
| ENC000409 |  |
0.412 | D0F5ZM |  |
0.400 | ||
| ENC001547 |  |
0.389 | D0Y0JH |  |
0.357 | ||
| ENC000108 |  |
0.380 | D0Q5UQ |  |
0.326 | ||
| ENC000013 |  |
0.367 | D0N3UL |  |
0.317 | ||
| ENC000056 |  |
0.367 | D0C4YC |  |
0.315 | ||
| ENC003519 |  |
0.367 | D01WJL |  |
0.315 | ||
| ENC000390 |  |
0.365 | D0GY5Z |  |
0.305 | ||
| ENC003512 |  |
0.365 | D0L5PO |  |
0.304 | ||
| ENC000021 |  |
0.362 | D01ZJK |  |
0.304 | ||