NPs Basic Information
|
Name |
Pyrisulfoxin E
|
| Molecular Formula | C15H18N2O3S | |
| IUPAC Name* |
2-(dimethoxymethyl)-4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine
|
|
| SMILES |
COc1cc(-c2ccccn2)nc(C(OC)OC)c1SC
|
|
| InChI |
InChI=1S/C15H18N2O3S/c1-18-12-9-11(10-7-5-6-8-16-10)17-13(14(12)21-4)15(19-2)20-3/h5-9,15H,1-4H3
|
|
| InChIKey |
BLEJGQKDALMOIG-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 306.39 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.595 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.484 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.156 | Pgp-substrate: | 0.07 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.066 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.893 | Plasma Protein Binding (PPB): | 93.05% |
| Volume Distribution (VD): | 1.097 | Fu: | 5.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.298 | CYP1A2-substrate: | 0.967 |
| CYP2C19-inhibitor: | 0.068 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.61 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.525 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.556 |
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ADMET: Excretion
| Clearance (CL): | 4.777 | Half-life (T1/2): | 0.26 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.196 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.667 |
| Rat Oral Acute Toxicity: | 0.216 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.281 | Carcinogencity: | 0.647 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.917 |
| Respiratory Toxicity: | 0.945 |
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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 | ||
| ENC001978 |  |
0.618 | D0NJ3V |  |
0.275 | ||
| ENC001994 |  |
0.474 | D0AO5H |  |
0.272 | ||
| ENC004907 |  |
0.474 | D0T6XX |  |
0.269 | ||
| ENC003523 |  |
0.456 | D0E3FD |  |
0.267 | ||
| ENC000654 |  |
0.324 | D0L5KU |  |
0.264 | ||
| ENC001512 |  |
0.269 | D0Y7TS |  |
0.252 | ||
| ENC005522 |  |
0.267 | D0T1LK |  |
0.242 | ||
| ENC001367 |  |
0.263 | D06QKV |  |
0.239 | ||
| ENC005037 |  |
0.262 | D01SAT |  |
0.238 | ||
| ENC004820 |  |
0.253 | D09GYT |  |
0.238 | ||