NPs Basic Information
|
Name |
5-bromo-6-chloro-N-(4-hydroxyphenyl)pyridine-3-sulfonamide
|
| Molecular Formula | C11H8BrClN2O3S | |
| IUPAC Name* |
5-bromo-6-chloro-N-(4-hydroxyphenyl)pyridine-3-sulfonamide
|
|
| SMILES |
C1=CC(=CC=C1NS(=O)(=O)C2=CC(=C(N=C2)Cl)Br)O
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|
| InChI |
InChI=1S/C11H8BrClN2O3S/c12-10-5-9(6-14-11(10)13)19(17,18)15-7-1-3-8(16)4-2-7/h1-6,15-16H
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|
| InChIKey |
BRNPVZXTHZDFGV-UHFFFAOYSA-N
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|
| Synonyms |
AKOS002735423
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|
| CAS | NA | |
| PubChem CID | 4862055 | |
| 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: | 363.62 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.642 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.631 | MDCK Permeability: | 0.00002540 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 97.14% |
| Volume Distribution (VD): | 0.347 | Fu: | 2.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.602 | CYP1A2-substrate: | 0.136 |
| CYP2C19-inhibitor: | 0.881 | CYP2C19-substrate: | 0.32 |
| CYP2C9-inhibitor: | 0.853 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.649 | CYP2D6-substrate: | 0.137 |
| CYP3A4-inhibitor: | 0.541 | CYP3A4-substrate: | 0.724 |
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ADMET: Excretion
| Clearance (CL): | 0.487 | Half-life (T1/2): | 0.254 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.273 |
| Drug-inuced Liver Injury (DILI): | 0.984 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.2 | Maximum Recommended Daily Dose: | 0.657 |
| Skin Sensitization: | 0.168 | Carcinogencity: | 0.372 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.06 |
| Respiratory Toxicity: | 0.033 |
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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 | ||
| ENC000072 |  |
0.344 | D07SYJ |  |
0.346 | ||
| ENC000112 |  |
0.342 | D0U5QK |  |
0.344 | ||
| ENC000109 |  |
0.333 | D0H1GJ |  |
0.342 | ||
| ENC000113 |  |
0.333 | D0R9OH |  |
0.338 | ||
| ENC000114 |  |
0.313 | D05LKP |  |
0.333 | ||
| ENC005996 |  |
0.284 | D0D4CY |  |
0.333 | ||
| ENC001562 |  |
0.284 | D0V9YR |  |
0.333 | ||
| ENC000005 |  |
0.283 | D09TBD |  |
0.312 | ||
| ENC001097 |  |
0.282 | D07PAO |  |
0.310 | ||
| ENC002499 |  |
0.280 | D0T1GT |  |
0.305 | ||