NPs Basic Information
|
Name |
Pyrisulfoxin B
|
| Molecular Formula | C13H11N3O2S | |
| IUPAC Name* |
4-methoxy-3-methylsulfinyl-6-pyridin-2-ylpyridine-2-carbonitrile
|
|
| SMILES |
COC1=CC(=NC(=C1S(=O)C)C#N)C2=CC=CC=N2
|
|
| InChI |
InChI=1S/C13H11N3O2S/c1-18-12-7-10(9-5-3-4-6-15-9)16-11(8-14)13(12)19(2)17/h3-7H,1-2H3
|
|
| InChIKey |
CEEFKOCHZZDNPV-UHFFFAOYSA-N
|
|
| Synonyms |
Pyrisulfoxin B; 4-Methoxy-3-methylsulfinyl-6-pyridin-2-ylpyridine-2-carbonitrile
|
|
| CAS | NA | |
| PubChem CID | 10265301 | |
| 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: | 273.31 | ALogp: | 0.6 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 95.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.858 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.573 | MDCK Permeability: | 0.00002610 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.631 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.306 | Plasma Protein Binding (PPB): | 91.21% |
| Volume Distribution (VD): | 0.448 | Fu: | 6.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.669 | CYP1A2-substrate: | 0.893 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.589 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.859 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.457 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.359 |
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ADMET: Excretion
| Clearance (CL): | 7.348 | Half-life (T1/2): | 0.623 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.937 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.945 |
| Rat Oral Acute Toxicity: | 0.888 | Maximum Recommended Daily Dose: | 0.91 |
| Skin Sensitization: | 0.178 | Carcinogencity: | 0.961 |
| Eye Corrosion: | 0.036 | Eye Irritation: | 0.376 |
| Respiratory Toxicity: | 0.98 |
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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 | ||
| ENC004907 |  |
0.710 | D0E3FD |  |
0.301 | ||
| ENC003523 |  |
0.677 | D0L5KU |  |
0.291 | ||
| ENC001978 |  |
0.529 | D0KL4J |  |
0.276 | ||
| ENC004908 |  |
0.474 | D0T6XX |  |
0.273 | ||
| ENC001375 |  |
0.343 | D0U3ED |  |
0.269 | ||
| ENC002427 |  |
0.286 | D0Y9ZE |  |
0.256 | ||
| ENC001367 |  |
0.286 | D09DWL |  |
0.255 | ||
| ENC000033 |  |
0.258 | D06YYD |  |
0.255 | ||
| ENC001512 |  |
0.257 | D0T1LK |  |
0.244 | ||
| ENC004703 |  |
0.256 | D03ZBN |  |
0.244 | ||