NPs Basic Information
|
Name |
trans-3-(3′-hydroxybenzylidene)-3,4-dihydro-4-methyl-lH-1,4-benzodiazepin-2,5-dione
|
| Molecular Formula | C17H14N2O3 | |
| IUPAC Name* |
3-[(3-hydroxyphenyl)methylidene]-4-methyl-1H-1,4-benzodiazepine-2,5-dione
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|
| SMILES |
CN1C(=O)c2ccccc2NC(=O)C1=Cc1cccc(O)c1
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|
| InChI |
InChI=1S/C17H14N2O3/c1-19-15(10-11-5-4-6-12(20)9-11)16(21)18-14-8-3-2-7-13(14)17(19)22/h2-10,20H,1H3,(H,18,21)/b15-10-
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|
| InChIKey |
HWZBGXGKALWROV-GDNBJRDFSA-N
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|
| Synonyms |
NA
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|
| 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: | 294.31 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.71 | MDCK Permeability: | 0.00001680 |
| Pgp-inhibitor: | 0.219 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.628 | Plasma Protein Binding (PPB): | 89.88% |
| Volume Distribution (VD): | 0.562 | Fu: | 11.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.929 | CYP1A2-substrate: | 0.779 |
| CYP2C19-inhibitor: | 0.553 | CYP2C19-substrate: | 0.118 |
| CYP2C9-inhibitor: | 0.661 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.22 | CYP2D6-substrate: | 0.692 |
| CYP3A4-inhibitor: | 0.613 | CYP3A4-substrate: | 0.314 |
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ADMET: Excretion
| Clearance (CL): | 2.835 | Half-life (T1/2): | 0.725 |
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ADMET: Toxicity
| hERG Blockers: | 0.065 | Human Hepatotoxicity (H-HT): | 0.172 |
| Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.61 |
| Rat Oral Acute Toxicity: | 0.213 | Maximum Recommended Daily Dose: | 0.099 |
| Skin Sensitization: | 0.524 | Carcinogencity: | 0.655 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.038 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC004892 |  |
0.743 | D01PZD |  |
0.413 | ||
| ENC003111 |  |
0.568 | D09LDR |  |
0.368 | ||
| ENC002563 |  |
0.452 | D0P3JU |  |
0.363 | ||
| ENC003110 |  |
0.437 | D04BNP |  |
0.360 | ||
| ENC005446 |  |
0.417 | D0E0OG |  |
0.360 | ||
| ENC000858 |  |
0.415 | D0T5WK |  |
0.356 | ||
| ENC003571 |  |
0.410 | D0Z5OV |  |
0.352 | ||
| ENC004648 |  |
0.395 | D07JVL |  |
0.352 | ||
| ENC005445 |  |
0.384 | D0CP4E |  |
0.348 | ||
| ENC002594 |  |
0.382 | D06FWC |  |
0.344 | ||