NPs Basic Information
|
Name |
1(2H)-Isoquinolinone, 4-methoxy-
|
| Molecular Formula | C10H9NO2 | |
| IUPAC Name* |
4-methoxy-2H-isoquinolin-1-one
|
|
| SMILES |
COC1=CNC(=O)C2=CC=CC=C21
|
|
| InChI |
InChI=1S/C10H9NO2/c1-13-9-6-11-10(12)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,11,12)
|
|
| InChIKey |
ITVVDKFBWYVGPV-UHFFFAOYSA-N
|
|
| Synonyms |
4-methoxy-2h-isoquinolin-1-one; 31053-32-4; 1(2H)-Isoquinolinone, 4-methoxy-; SCHEMBL1536514; SCHEMBL12054562; 4-Methoxyisoquinolin-1(2H)-one; 4-Methoxyisoquinoline-1(2H)-one; 4-methoxyisoquinolin-1(2 h )-one; ZINC31161843; CS-0530861; J3.632.348E; NCGC00385853-01!4-methoxy-2H-isoquinolin-1-one
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|
| CAS | NA | |
| PubChem CID | 21821105 | |
| 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: | 175.18 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.72 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.618 | MDCK Permeability: | 0.00001500 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.836 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.161 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.477 | Plasma Protein Binding (PPB): | 48.88% |
| Volume Distribution (VD): | 0.6 | Fu: | 32.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.503 | CYP2C19-substrate: | 0.557 |
| CYP2C9-inhibitor: | 0.112 | CYP2C9-substrate: | 0.856 |
| CYP2D6-inhibitor: | 0.072 | CYP2D6-substrate: | 0.708 |
| CYP3A4-inhibitor: | 0.111 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 8.89 | Half-life (T1/2): | 0.84 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.623 |
| Drug-inuced Liver Injury (DILI): | 0.927 | AMES Toxicity: | 0.407 |
| Rat Oral Acute Toxicity: | 0.908 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.616 | Carcinogencity: | 0.261 |
| Eye Corrosion: | 0.061 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.577 |
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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 | ||
| ENC001345 |  |
0.451 | D05EJG |  |
0.339 | ||
| ENC003482 |  |
0.424 | D03GET |  |
0.327 | ||
| ENC000033 |  |
0.409 | D09KGQ |  |
0.324 | ||
| ENC000341 |  |
0.408 | D08CCE |  |
0.311 | ||
| ENC001448 |  |
0.407 | D0R6TI |  |
0.305 | ||
| ENC001367 |  |
0.396 | D0QS1U |  |
0.305 | ||
| ENC005757 |  |
0.392 | D0L1WV |  |
0.303 | ||
| ENC000042 |  |
0.385 | D09WKB |  |
0.300 | ||
| ENC002809 |  |
0.377 | D06DLI |  |
0.298 | ||
| ENC001109 |  |
0.373 | D05EPM |  |
0.295 | ||