NPs Basic Information
|
Name |
(NZ)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-ylpyridin-2-yl)methylidene]hydroxylamine
|
| Molecular Formula | C13H13N3O3S | |
| IUPAC Name* |
(NZ)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-ylpyridin-2-yl)methylidene]hydroxylamine
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|
| SMILES |
COC1=CC(=NC(=C1S(=O)C)/C=N\O)C2=CC=CC=N2
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|
| InChI |
InChI=1S/C13H13N3O3S/c1-19-12-7-10(9-5-3-4-6-14-9)16-11(8-15-17)13(12)20(2)18/h3-8,17H,1-2H3/b15-8-
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|
| InChIKey |
PSADOHLLXYEDFL-NVNXTCNLSA-N
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|
| Synonyms |
Pyrisulfoxin A
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|
| CAS | NA | |
| PubChem CID | 136675100 | |
| 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: | 291.33 | ALogp: | 0.6 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.53 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.723 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.903 |
| Human Intestinal Absorption (HIA): | 0.047 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.219 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.329 | Plasma Protein Binding (PPB): | 82.10% |
| Volume Distribution (VD): | 0.411 | Fu: | 14.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.825 | CYP1A2-substrate: | 0.75 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.116 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.8 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.397 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.223 |
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ADMET: Excretion
| Clearance (CL): | 2.746 | Half-life (T1/2): | 0.433 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.541 |
| Drug-inuced Liver Injury (DILI): | 0.862 | AMES Toxicity: | 0.945 |
| Rat Oral Acute Toxicity: | 0.377 | Maximum Recommended Daily Dose: | 0.752 |
| Skin Sensitization: | 0.128 | Carcinogencity: | 0.966 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.239 |
| Respiratory Toxicity: | 0.969 |
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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 |  |
0.703 | D0E3FD |  |
0.291 | ||
| ENC001994 |  |
0.677 | D0L5KU |  |
0.283 | ||
| ENC001978 |  |
0.529 | D0KL4J |  |
0.267 | ||
| ENC004908 |  |
0.456 | D0T6XX |  |
0.265 | ||
| ENC001367 |  |
0.292 | D0E6OC |  |
0.255 | ||
| ENC002427 |  |
0.274 | D0X7NU |  |
0.250 | ||
| ENC000033 |  |
0.266 | D06YYD |  |
0.248 | ||
| ENC004703 |  |
0.263 | D0E9CD |  |
0.246 | ||
| ENC001375 |  |
0.260 | D0T1LK |  |
0.236 | ||
| ENC002253 |  |
0.259 | D03EDQ |  |
0.236 | ||