NPs Basic Information
|
Name |
4,6-dihydroxy-1H-isoindole-1,3(2H)-dione
|
| Molecular Formula | C8H5NO4 | |
| IUPAC Name* |
4,6-dihydroxyisoindole-1,3-dione
|
|
| SMILES |
C1=C(C=C(C2=C1C(=O)NC2=O)O)O
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|
| InChI |
InChI=1S/C8H5NO4/c10-3-1-4-6(5(11)2-3)8(13)9-7(4)12/h1-2,10-11H,(H,9,12,13)
|
|
| InChIKey |
DXLTWSAVDKIMOT-UHFFFAOYSA-N
|
|
| Synonyms |
4,6-dihydroxy-1H-isoindole-1,3(2H)-dione
|
|
| CAS | NA | |
| PubChem CID | 71519646 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 179.13 | ALogp: | 0.6 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.503 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.106 | MDCK Permeability: | 0.00000594 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.901 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.809 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.926 | Plasma Protein Binding (PPB): | 54.29% |
| Volume Distribution (VD): | 0.912 | Fu: | 57.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.566 | CYP1A2-substrate: | 0.07 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.073 | CYP2C9-substrate: | 0.781 |
| CYP2D6-inhibitor: | 0.047 | CYP2D6-substrate: | 0.194 |
| CYP3A4-inhibitor: | 0.139 | CYP3A4-substrate: | 0.08 |
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ADMET: Excretion
| Clearance (CL): | 8.038 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.075 |
| Drug-inuced Liver Injury (DILI): | 0.674 | AMES Toxicity: | 0.169 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.05 |
| Skin Sensitization: | 0.379 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.791 |
| Respiratory Toxicity: | 0.437 |
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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 | ||
| ENC003316 |  |
0.659 | D07MGA |  |
0.297 | ||
| ENC000934 |  |
0.531 | D07EXH |  |
0.283 | ||
| ENC002932 |  |
0.511 | D04AIT |  |
0.274 | ||
| ENC003188 |  |
0.415 | D0K8KX |  |
0.267 | ||
| ENC000094 |  |
0.413 | D0S2BV |  |
0.242 | ||
| ENC002296 |  |
0.413 | D0Y7PG |  |
0.236 | ||
| ENC001509 |  |
0.404 | D08LFZ |  |
0.235 | ||
| ENC004397 |  |
0.404 | D0J8ZA |  |
0.221 | ||
| ENC000960 |  |
0.404 | D00KRE |  |
0.218 | ||
| ENC003360 |  |
0.404 | D0A3ZU |  |
0.216 | ||