NPs Basic Information
|
Name |
2-(3-Chloro-4-hydroxyphenyl)acetamide
|
| Molecular Formula | C8H8ClNO2 | |
| IUPAC Name* |
2-(3-chloro-4-hydroxyphenyl)acetamide
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|
| SMILES |
C1=CC(=C(C=C1CC(=O)N)Cl)O
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|
| InChI |
InChI=1S/C8H8ClNO2/c9-6-3-5(4-8(10)12)1-2-7(6)11/h1-3,11H,4H2,(H2,10,12)
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|
| InChIKey |
ORFVLZDPZCEXSD-UHFFFAOYSA-N
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|
| Synonyms |
2-(3-chloro-4-hydroxyphenyl)acetamide; CHEMBL592140; 3-chloro-4-hydroxyphenylacetamide; MEGxm0_000090; SCHEMBL5678648; ACon1_000315; 3-Chloro-4-hydroxybenzeneacetamide; BDBM50339589; 2-(3-chloro-4-hydroxy-phenyl)acetamide; NCGC00180679-01; 2-(3-chloro-4-hydroxy-phenyl)-acetamide; BRD-K17223355-001-01-3
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|
| CAS | NA | |
| PubChem CID | 15038375 | |
| ChEMBL ID | CHEMBL592140 |
*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: | 185.61 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.734 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.459 | MDCK Permeability: | 0.00004530 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.874 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.02 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 79.19% |
| Volume Distribution (VD): | 0.707 | Fu: | 28.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.532 | CYP1A2-substrate: | 0.266 |
| CYP2C19-inhibitor: | 0.137 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.09 | CYP2C9-substrate: | 0.68 |
| CYP2D6-inhibitor: | 0.146 | CYP2D6-substrate: | 0.329 |
| CYP3A4-inhibitor: | 0.06 | CYP3A4-substrate: | 0.223 |
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ADMET: Excretion
| Clearance (CL): | 13.785 | Half-life (T1/2): | 0.645 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.628 | AMES Toxicity: | 0.176 |
| Rat Oral Acute Toxicity: | 0.049 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.368 | Carcinogencity: | 0.491 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.243 |
| Respiratory Toxicity: | 0.025 |
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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 | ||
| ENC000862 |  |
0.730 | D0C6OQ |  |
0.431 | ||
| ENC000774 |  |
0.512 | D08HVR |  |
0.408 | ||
| ENC000035 |  |
0.488 | D0BA6T |  |
0.392 | ||
| ENC002095 |  |
0.457 | D0C4YC |  |
0.386 | ||
| ENC000127 |  |
0.408 | D0U0OT |  |
0.385 | ||
| ENC005854 |  |
0.395 | D0T7OW |  |
0.378 | ||
| ENC000219 |  |
0.395 | D0P7JZ |  |
0.370 | ||
| ENC001056 |  |
0.391 | D01WJL |  |
0.356 | ||
| ENC000103 |  |
0.386 | D0S2BT |  |
0.348 | ||
| ENC000325 |  |
0.385 | D0Y6KO |  |
0.345 | ||