NPs Basic Information
|
Name |
Desferri-ferrithiocin-4-hydroxyphenethylester
|
| Molecular Formula | C18H18N2O4S | |
| IUPAC Name* |
2-(4-hydroxyphenyl)ethyl2-(3-hydroxypyridin-2-yl)-4-methyl-5H-1,3-thiazole-4-carboxylate
|
|
| SMILES |
CC1(C(=O)OCCc2ccc(O)cc2)CSC(c2ncccc2O)=N1
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|
| InChI |
InChI=1S/C18H18N2O4S/c1-18(11-25-16(20-18)15-14(22)3-2-9-19-15)17(23)24-10-8-12-4-6-13(21)7-5-12/h2-7,9,21-22H,8,10-11H2,1H3/t18-/m0/s1
|
|
| InChIKey |
MAGHMFIGCXZRQB-SFHVURJKSA-N
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|
| Synonyms |
NA
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|
| 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: | 358.42 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.797 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.705 | MDCK Permeability: | 0.00002370 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.095 | Plasma Protein Binding (PPB): | 88.34% |
| Volume Distribution (VD): | 0.858 | Fu: | 15.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.411 |
| CYP2C19-inhibitor: | 0.961 | CYP2C19-substrate: | 0.144 |
| CYP2C9-inhibitor: | 0.905 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.933 | CYP2D6-substrate: | 0.446 |
| CYP3A4-inhibitor: | 0.877 | CYP3A4-substrate: | 0.524 |
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ADMET: Excretion
| Clearance (CL): | 12.558 | Half-life (T1/2): | 0.619 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.274 |
| Drug-inuced Liver Injury (DILI): | 0.938 | AMES Toxicity: | 0.038 |
| Rat Oral Acute Toxicity: | 0.052 | Maximum Recommended Daily Dose: | 0.81 |
| Skin Sensitization: | 0.309 | Carcinogencity: | 0.368 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.169 |
| Respiratory Toxicity: | 0.28 |
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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 |  |
1.000 | D0J7RK |  |
0.343 | ||
| ENC004704 |  |
0.533 | D00LFB |  |
0.327 | ||
| ENC002602 |  |
0.438 | D06KYN |  |
0.320 | ||
| ENC005600 |  |
0.438 | D0B3QM |  |
0.301 | ||
| ENC001422 |  |
0.427 | D0Q9ON |  |
0.295 | ||
| ENC005812 |  |
0.418 | D04XEG |  |
0.294 | ||
| ENC005811 |  |
0.418 | D01CRB |  |
0.293 | ||
| ENC005816 |  |
0.394 | D0K5ER |  |
0.283 | ||
| ENC005815 |  |
0.371 | D0Y2NE |  |
0.283 | ||
| ENC000107 |  |
0.370 | D0X6HD |  |
0.281 | ||