NPs Basic Information
|
Name |
4,6-dihydroxy-2,3-dihydro-1H-isoindol-1-one
|
| Molecular Formula | C8H7NO3 | |
| IUPAC Name* |
4,6-dihydroxy-2,3-dihydroisoindol-1-one
|
|
| SMILES |
C1C2=C(C=C(C=C2O)O)C(=O)N1
|
|
| InChI |
InChI=1S/C8H7NO3/c10-4-1-5-6(7(11)2-4)3-9-8(5)12/h1-2,10-11H,3H2,(H,9,12)
|
|
| InChIKey |
PEXQCRHMVUGFFA-UHFFFAOYSA-N
|
|
| Synonyms |
CHEMBL4074107; 4,6-dihydroxy-2,3-dihydro-1H-isoindol-1-one
|
|
| CAS | NA | |
| PubChem CID | 71551884 | |
| ChEMBL ID | CHEMBL4074107 |
*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: | 165.15 | ALogp: | 0.1 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.875 | MDCK Permeability: | 0.00000573 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.209 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.94 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.116 | Plasma Protein Binding (PPB): | 43.31% |
| Volume Distribution (VD): | 0.961 | Fu: | 62.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.479 | CYP1A2-substrate: | 0.1 |
| CYP2C19-inhibitor: | 0.058 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.096 | CYP2C9-substrate: | 0.793 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.529 |
| CYP3A4-inhibitor: | 0.085 | CYP3A4-substrate: | 0.066 |
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ADMET: Excretion
| Clearance (CL): | 12.375 | Half-life (T1/2): | 0.897 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.09 | AMES Toxicity: | 0.247 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.427 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.059 |
| Respiratory Toxicity: | 0.117 |
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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 | ||
| ENC002929 |  |
0.511 | D07EXH |  |
0.295 | ||
| ENC003550 |  |
0.480 | D07MGA |  |
0.270 | ||
| ENC000934 |  |
0.404 | D04AIT |  |
0.264 | ||
| ENC003315 |  |
0.393 | D0K8KX |  |
0.257 | ||
| ENC003000 |  |
0.392 | D0R6BI |  |
0.227 | ||
| ENC001509 |  |
0.392 | D08LFZ |  |
0.224 | ||
| ENC003360 |  |
0.392 | D02UFG |  |
0.217 | ||
| ENC004397 |  |
0.392 | D0C4YC |  |
0.216 | ||
| ENC000960 |  |
0.392 | D01WJL |  |
0.216 | ||
| ENC005249 |  |
0.392 | D0V9EN |  |
0.214 | ||