NPs Basic Information
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Name |
5-hydroxy-8-methoxy-4-phenylisoquinolin-1(2H)-one
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| Molecular Formula | C16H13NO3 | |
| IUPAC Name* |
5-hydroxy-8-methoxy-4-phenyl-2H-isoquinolin-1-one
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| SMILES |
COC1=C2C(=C(C=C1)O)C(=CNC2=O)C3=CC=CC=C3
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| InChI |
InChI=1S/C16H13NO3/c1-20-13-8-7-12(18)14-11(9-17-16(19)15(13)14)10-5-3-2-4-6-10/h2-9,18H,1H3,(H,17,19)
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| InChIKey |
ZOITXTLCKPXXHV-UHFFFAOYSA-N
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| Synonyms |
5-hydroxy-8-methoxy-4-phenylisoquinolin-1(2H)-one; CHEBI:141354; 8-methoxy-4-phenylisoquinoline-1,5-diol; 5-hydroxy-8-methoxy-4-phenyl-2H-isoquinolin-1-one
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|
| CAS | NA | |
| PubChem CID | 134692094 | |
| 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: | 267.28 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.744 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.997 | MDCK Permeability: | 0.00000906 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.794 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.113 | Plasma Protein Binding (PPB): | 95.37% |
| Volume Distribution (VD): | 0.432 | Fu: | 2.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.725 |
| CYP2C19-inhibitor: | 0.916 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.757 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.759 | CYP2D6-substrate: | 0.56 |
| CYP3A4-inhibitor: | 0.7 | CYP3A4-substrate: | 0.148 |
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ADMET: Excretion
| Clearance (CL): | 8.394 | Half-life (T1/2): | 0.722 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.304 |
| Drug-inuced Liver Injury (DILI): | 0.924 | AMES Toxicity: | 0.613 |
| Rat Oral Acute Toxicity: | 0.085 | Maximum Recommended Daily Dose: | 0.096 |
| Skin Sensitization: | 0.837 | Carcinogencity: | 0.351 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.913 |
| Respiratory Toxicity: | 0.192 |
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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 | ||
| ENC003390 |  |
0.520 | D0R2OA |  |
0.393 | ||
| ENC005445 |  |
0.500 | D09LDR |  |
0.390 | ||
| ENC001442 |  |
0.463 | D0A1PX |  |
0.390 | ||
| ENC005446 |  |
0.462 | D04BNP |  |
0.381 | ||
| ENC002759 |  |
0.460 | D07JVL |  |
0.373 | ||
| ENC001109 |  |
0.455 | D0P3JU |  |
0.368 | ||
| ENC002858 |  |
0.437 | D09VXM |  |
0.363 | ||
| ENC002427 |  |
0.424 | D0T5WK |  |
0.360 | ||
| ENC002077 |  |
0.424 | D08CCE |  |
0.360 | ||
| ENC005037 |  |
0.422 | D09WKB |  |
0.354 | ||