NPs Basic Information
|
Name |
Benadrostin
|
| Molecular Formula | C8H5NO4 | |
| IUPAC Name* |
8-hydroxy-1,3-benzoxazine-2,4-dione
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|
| SMILES |
C1=CC2=C(C(=C1)O)OC(=O)NC2=O
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|
| InChI |
InChI=1S/C8H5NO4/c10-5-3-1-2-4-6(5)13-8(12)9-7(4)11/h1-3,10H,(H,9,11,12)
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|
| InChIKey |
BQIRLGRTNUTGAT-UHFFFAOYSA-N
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|
| Synonyms |
Benadrostin; 8-hydroxy-1,3-benzoxazine-2,4-dione; 117241-60-8; 8-Hydroxy-2H-1,3-benzoxazine-2,4(3H)-dione; 2H-1,3-Benzoxazine-2,4(3H)-dione, 8-hydroxy-; SCHEMBL16431150; DTXSID00151728; AKOS006273706; 8-hydroxy-2H-1,3-benzoxazine-2,4-dione; 8-hydroxy-3,4-dihydro-2H-1,3-benzoxazine-2,4-dione
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|
| CAS | 117241-60-8 | |
| PubChem CID | 197266 | |
| 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: | 179.13 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.178 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 60.75% |
| Volume Distribution (VD): | 0.554 | Fu: | 26.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.789 | CYP1A2-substrate: | 0.856 |
| CYP2C19-inhibitor: | 0.07 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.071 |
| CYP2D6-inhibitor: | 0.053 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.096 |
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ADMET: Excretion
| Clearance (CL): | 10.466 | Half-life (T1/2): | 0.941 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.661 |
| Drug-inuced Liver Injury (DILI): | 0.985 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.11 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.729 | Carcinogencity: | 0.536 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.749 |
| Respiratory Toxicity: | 0.063 |
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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 | ||
| ENC000118 |  |
0.426 | D08ZEB |  |
0.340 | ||
| ENC004046 |  |
0.410 | D03GET |  |
0.263 | ||
| ENC001447 |  |
0.385 | D07HBX |  |
0.260 | ||
| ENC002806 |  |
0.373 | D0S2BV |  |
0.258 | ||
| ENC004823 |  |
0.370 | D0N1WU |  |
0.250 | ||
| ENC002244 |  |
0.367 | D0E3OF |  |
0.247 | ||
| ENC002236 |  |
0.367 | D0QV5T |  |
0.247 | ||
| ENC002975 |  |
0.333 | D0O6KE |  |
0.244 | ||
| ENC000856 |  |
0.333 | D02TJS |  |
0.244 | ||
| ENC000584 |  |
0.333 | D02HWP |  |
0.241 | ||