NPs Basic Information
|
Name |
3-Methoxy-4-phenyl-1H-quinolin-2-one
|
| Molecular Formula | C16H13NO2 | |
| IUPAC Name* |
3-methoxy-4-phenyl-1H-quinolin-2-one
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|
| SMILES |
COC1=C(C2=CC=CC=C2NC1=O)C3=CC=CC=C3
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| InChI |
InChI=1S/C16H13NO2/c1-19-15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-16(15)18/h2-10H,1H3,(H,17,18)
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|
| InChIKey |
NDTLHHOQSHJIMX-UHFFFAOYSA-N
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| Synonyms |
3-Methoxy-4-phenyl-1H-quinolin-2-one; 6152-57-4; 3-O-Methylviridicatin; O-methylviridicatin; 3-methoxy-4-phenylquinolin-2(1h)-one; Methylviridicatin, O-; 3-Methoxyviridicatin; CHEMBL235425; DTXSID30210514; ZINC5888479
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|
| CAS | 6152-57-4 | |
| PubChem CID | 477707 | |
| ChEMBL ID | CHEMBL235425 |
*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: | 251.28 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.748 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.912 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.324 | Plasma Protein Binding (PPB): | 95.93% |
| Volume Distribution (VD): | 0.304 | Fu: | 1.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.977 | CYP1A2-substrate: | 0.854 |
| CYP2C19-inhibitor: | 0.824 | CYP2C19-substrate: | 0.096 |
| CYP2C9-inhibitor: | 0.51 | CYP2C9-substrate: | 0.867 |
| CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.469 |
| CYP3A4-inhibitor: | 0.361 | CYP3A4-substrate: | 0.297 |
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ADMET: Excretion
| Clearance (CL): | 3.638 | Half-life (T1/2): | 0.433 |
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ADMET: Toxicity
| hERG Blockers: | 0.18 | Human Hepatotoxicity (H-HT): | 0.05 |
| Drug-inuced Liver Injury (DILI): | 0.968 | AMES Toxicity: | 0.652 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.044 |
| Skin Sensitization: | 0.201 | Carcinogencity: | 0.564 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.732 |
| Respiratory Toxicity: | 0.869 |
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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 | ||
| ENC005445 |  |
0.723 | D0B1FE |  |
0.437 | ||
| ENC005446 |  |
0.723 | D0QV5T |  |
0.420 | ||
| ENC003390 |  |
0.697 | D09VXM |  |
0.419 | ||
| ENC000858 |  |
0.535 | D08FTG |  |
0.405 | ||
| ENC003571 |  |
0.528 | D0R2OA |  |
0.402 | ||
| ENC004517 |  |
0.463 | D0E3OF |  |
0.395 | ||
| ENC004518 |  |
0.463 | D0L6DA |  |
0.376 | ||
| ENC004519 |  |
0.463 | D0E4DW |  |
0.375 | ||
| ENC003482 |  |
0.455 | D0W9LX |  |
0.375 | ||
| ENC001050 |  |
0.440 | D0J6WW |  |
0.373 | ||