NPs Basic Information
|
Name |
benzodiazeinedione
|
| Molecular Formula | C16H15NO3 | |
| IUPAC Name* |
4-hydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
|
|
| SMILES |
COC1C(=O)Nc2ccccc2C1(O)c1ccccc1
|
|
| InChI |
InChI=1S/C16H15NO3/c1-20-14-15(18)17-13-10-6-5-9-12(13)16(14,19)11-7-3-2-4-8-11/h2-10,14,19H,1H3,(H,17,18)/t14-,16+/m1/s1
|
|
| InChIKey |
ZJKJPVOOYVJWFU-ZBFHGGJFSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 269.3 | ALogp: | 1.9 |
| 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: | 0.88 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.685 | MDCK Permeability: | 0.00003720 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.17 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.759 |
| 30% Bioavailability (F30%): | 0.185 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 83.56% |
| Volume Distribution (VD): | 0.793 | Fu: | 15.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.38 |
| CYP2C19-inhibitor: | 0.065 | CYP2C19-substrate: | 0.886 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.125 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.292 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.886 |
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ADMET: Excretion
| Clearance (CL): | 0.493 | Half-life (T1/2): | 0.238 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.308 |
| Drug-inuced Liver Injury (DILI): | 0.845 | AMES Toxicity: | 0.664 |
| Rat Oral Acute Toxicity: | 0.369 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.551 | Carcinogencity: | 0.071 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.061 |
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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 | ||
| ENC002863 |  |
0.762 | D0E4DW |  |
0.455 | ||
| ENC002969 |  |
0.731 | D0J5YC |  |
0.396 | ||
| ENC002862 |  |
0.706 | D08FTG |  |
0.395 | ||
| ENC002968 |  |
0.536 | D0B1FE |  |
0.387 | ||
| ENC002970 |  |
0.527 | D09LDR |  |
0.373 | ||
| ENC004517 |  |
0.526 | D0QV5T |  |
0.360 | ||
| ENC004518 |  |
0.526 | D0P3JU |  |
0.352 | ||
| ENC004519 |  |
0.526 | D0G1VX |  |
0.351 | ||
| ENC002563 |  |
0.463 | D08CCE |  |
0.345 | ||
| ENC004648 |  |
0.456 | D0E3OF |  |
0.341 | ||