NPs Basic Information
|
Name |
talaromydine
|
| Molecular Formula | C10H11NO4 | |
| IUPAC Name* |
3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoicacid
|
|
| SMILES |
CC(C)=C1CC(=O)N(C=CC(=O)O)C1=O
|
|
| InChI |
InChI=1S/C10H11NO4/c1-6(2)7-5-8(12)11(10(7)15)4-3-9(13)14/h3-4H,5H2,1-2H3,(H,13,14)/b4-3+
|
|
| InChIKey |
NJELHZGOSAFVJP-ONEGZZNKSA-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: | 209.2 | ALogp: | 0.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.545 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.185 | MDCK Permeability: | 0.00000609 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.163 | Plasma Protein Binding (PPB): | 66.16% |
| Volume Distribution (VD): | 0.446 | Fu: | 32.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.056 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.047 |
| CYP2C9-inhibitor: | 0.371 | CYP2C9-substrate: | 0.685 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.151 |
| CYP3A4-inhibitor: | 0.039 | CYP3A4-substrate: | 0.075 |
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ADMET: Excretion
| Clearance (CL): | 3.195 | Half-life (T1/2): | 0.869 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.874 |
| Drug-inuced Liver Injury (DILI): | 0.79 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.11 | Maximum Recommended Daily Dose: | 0.843 |
| Skin Sensitization: | 0.872 | Carcinogencity: | 0.286 |
| Eye Corrosion: | 0.145 | Eye Irritation: | 0.542 |
| Respiratory Toxicity: | 0.81 |
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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 | ||
 |
D0V9EN |  |
0.213 | ||||
|
D03KOZ |  |
0.213 | ||||
|
D02DGU |  |
0.210 | ||||
|
D00DKK |  |
0.210 | ||||
|
D0G3PI |  |
0.210 | ||||
|
D0G4JI |  |
0.209 | ||||
|
D0X7JN |  |
0.203 | ||||
|
D05QDC |  |
0.198 | ||||
|
D06LHU |  |
0.192 | ||||
|
D0Z4NI |  |
0.191 | ||||