NPs Basic Information
|
Name |
R-Pyrisulfoxin C
|
| Molecular Formula | C13H14N2O3S | |
| IUPAC Name* |
(4-methoxy-3-methylsulfinyl-6-pyridin-2-ylpyridin-2-yl)methanol
|
|
| SMILES |
COc1cc(-c2ccccn2)nc(CO)c1S(C)=O
|
|
| InChI |
InChI=1S/C13H14N2O3S/c1-18-12-7-10(9-5-3-4-6-14-9)15-11(8-16)13(12)19(2)17/h3-7,16H,8H2,1-2H3/t19-/m1/s1
|
|
| InChIKey |
CELASDOVWIYNDL-LJQANCHMSA-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: | 278.33 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.924 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.737 | MDCK Permeability: | 0.00002780 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.914 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.435 | Plasma Protein Binding (PPB): | 72.19% |
| Volume Distribution (VD): | 0.771 | Fu: | 20.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.648 | CYP1A2-substrate: | 0.718 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.819 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.771 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.495 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.533 |
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ADMET: Excretion
| Clearance (CL): | 5.774 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.466 |
| Drug-inuced Liver Injury (DILI): | 0.938 | AMES Toxicity: | 0.8 |
| Rat Oral Acute Toxicity: | 0.333 | Maximum Recommended Daily Dose: | 0.572 |
| Skin Sensitization: | 0.142 | Carcinogencity: | 0.968 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.065 |
| Respiratory Toxicity: | 0.959 |
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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 | ||
| ENC001994 |  |
0.710 | D0L5KU |  |
0.304 | ||
| ENC001978 |  |
0.705 | D0KL4J |  |
0.302 | ||
| ENC003523 |  |
0.703 | D0E3FD |  |
0.301 | ||
| ENC004908 |  |
0.474 | D0T6XX |  |
0.299 | ||
| ENC001367 |  |
0.304 | D06YYD |  |
0.281 | ||
| ENC004659 |  |
0.301 | D0C6DT |  |
0.263 | ||
| ENC002427 |  |
0.286 | D01XNB |  |
0.263 | ||
| ENC000033 |  |
0.279 | D0T1LK |  |
0.259 | ||
| ENC004401 |  |
0.276 | D06CTE |  |
0.253 | ||
| ENC004703 |  |
0.273 | D0E6OC |  |
0.250 | ||