NPs Basic Information
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Name |
2-(4-Chlorophenoxy)-5-nitrobenzoic acid
|
| Molecular Formula | C13H8ClNO5 | |
| IUPAC Name* |
2-(4-chlorophenoxy)-5-nitrobenzoic acid
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| SMILES |
C1=CC(=CC=C1OC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O)Cl
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| InChI |
InChI=1S/C13H8ClNO5/c14-8-1-4-10(5-2-8)20-12-6-3-9(15(18)19)7-11(12)13(16)17/h1-7H,(H,16,17)
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|
| InChIKey |
WEVXAYQQNCIIIY-UHFFFAOYSA-N
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| Synonyms |
2-(4-Chlorophenoxy)-5-nitrobenzoic acid; Benzoic acid, 2-(4-chlorophenoxy)-5-nitro-; SCHEMBL9097065; AKOS000263691; 2-(4-Chlorophenoxy)-5-nitrobenzoic acid #
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|
| CAS | NA | |
| PubChem CID | 597187 | |
| 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: | 293.66 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.665 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.617 | MDCK Permeability: | 0.00004440 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.287 | Plasma Protein Binding (PPB): | 99.84% |
| Volume Distribution (VD): | 0.205 | Fu: | 0.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.422 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.36 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.613 | CYP2C9-substrate: | 0.287 |
| CYP2D6-inhibitor: | 0.609 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.146 |
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ADMET: Excretion
| Clearance (CL): | 0.78 | Half-life (T1/2): | 0.471 |
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ADMET: Toxicity
| hERG Blockers: | 0.414 | Human Hepatotoxicity (H-HT): | 0.871 |
| Drug-inuced Liver Injury (DILI): | 0.969 | AMES Toxicity: | 0.966 |
| Rat Oral Acute Toxicity: | 0.822 | Maximum Recommended Daily Dose: | 0.498 |
| Skin Sensitization: | 0.658 | Carcinogencity: | 0.776 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.737 |
| Respiratory Toxicity: | 0.933 |
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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 | ||
| ENC004474 |  |
0.378 | D0J9ZR |  |
0.455 | ||
| ENC001510 |  |
0.375 | D0NF1U |  |
0.402 | ||
| ENC000117 |  |
0.342 | D0R1RS |  |
0.378 | ||
| ENC001324 |  |
0.329 | D00WCX |  |
0.363 | ||
| ENC001381 |  |
0.315 | D0CP4E |  |
0.345 | ||
| ENC000034 |  |
0.308 | D00CSQ |  |
0.342 | ||
| ENC005996 |  |
0.289 | D0O5LA |  |
0.337 | ||
| ENC000793 |  |
0.286 | D07XGR |  |
0.337 | ||
| ENC000122 |  |
0.286 | D01HKL |  |
0.333 | ||
| ENC000209 |  |
0.284 | D0YB1G |  |
0.326 | ||