NPs Basic Information
|
Name |
(R)-desferri-ferrithiocin
|
| Molecular Formula | C10H10N2O3S | |
| IUPAC Name* |
2-(3-hydroxypyridin-2-yl)-4-methyl-5H-1,3-thiazole-4-carboxylicacid
|
|
| SMILES |
CC1(C(=O)O)CSC(c2ncccc2O)=N1
|
|
| InChI |
InChI=1S/C10H10N2O3S/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7/h2-4,13H,5H2,1H3,(H,14,15)/t10-/m0/s1
|
|
| InChIKey |
MJWAGSZZOQMRNY-JTQLQIEISA-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: | 238.27 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.817 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.608 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.215 | Plasma Protein Binding (PPB): | 39.38% |
| Volume Distribution (VD): | 0.526 | Fu: | 69.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.689 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.109 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.651 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.142 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.123 |
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ADMET: Excretion
| Clearance (CL): | 0.897 | Half-life (T1/2): | 0.684 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.295 |
| Drug-inuced Liver Injury (DILI): | 0.968 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.299 |
| Skin Sensitization: | 0.13 | Carcinogencity: | 0.255 |
| Eye Corrosion: | 0.139 | Eye Irritation: | 0.722 |
| Respiratory Toxicity: | 0.838 |
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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 | ||
| ENC004415 |  |
0.533 | D07HBX |  |
0.291 | ||
| ENC004705 |  |
0.533 | D0F5ZM |  |
0.265 | ||
| ENC004703 |  |
0.413 | D0C4YC |  |
0.259 | ||
| ENC000390 |  |
0.327 | D01WJL |  |
0.259 | ||
| ENC000690 |  |
0.304 | D06NVJ |  |
0.255 | ||
| ENC003512 |  |
0.288 | D09SOA |  |
0.253 | ||
| ENC003520 |  |
0.284 | D0BA6T |  |
0.239 | ||
| ENC004794 |  |
0.281 | D0V9EN |  |
0.234 | ||
| ENC000056 |  |
0.278 | D06AEB |  |
0.231 | ||
| ENC000409 |  |
0.276 | D02HWP |  |
0.231 | ||