NPs Basic Information
|
Name |
6-deoxyaflaquinolone E
|
| Molecular Formula | C16H14N2O2 | |
| IUPAC Name* |
3-benzyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
|
|
| SMILES |
O=C1NC(Cc2ccccc2)C(=O)Nc2ccccc21
|
|
| InChI |
InChI=1S/C16H14N2O2/c19-15-12-8-4-5-9-13(12)17-16(20)14(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,20)(H,18,19)/t14-/m0/s1
|
|
| InChIKey |
IOYQGXYNQRRATP-AWEZNQCLSA-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: | 266.3 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.878 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.793 | MDCK Permeability: | 0.00004530 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.13 | 20% Bioavailability (F20%): | 0.897 |
| 30% Bioavailability (F30%): | 0.802 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.664 | Plasma Protein Binding (PPB): | 90.66% |
| Volume Distribution (VD): | 0.56 | Fu: | 9.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.774 | CYP1A2-substrate: | 0.096 |
| CYP2C19-inhibitor: | 0.669 | CYP2C19-substrate: | 0.126 |
| CYP2C9-inhibitor: | 0.667 | CYP2C9-substrate: | 0.766 |
| CYP2D6-inhibitor: | 0.067 | CYP2D6-substrate: | 0.595 |
| CYP3A4-inhibitor: | 0.56 | CYP3A4-substrate: | 0.31 |
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ADMET: Excretion
| Clearance (CL): | 1.979 | Half-life (T1/2): | 0.447 |
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ADMET: Toxicity
| hERG Blockers: | 0.094 | Human Hepatotoxicity (H-HT): | 0.479 |
| Drug-inuced Liver Injury (DILI): | 0.843 | AMES Toxicity: | 0.704 |
| Rat Oral Acute Toxicity: | 0.675 | Maximum Recommended Daily Dose: | 0.142 |
| Skin Sensitization: | 0.324 | Carcinogencity: | 0.464 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.058 |
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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 | ||
| ENC002563 |  |
0.686 | D08FTG |  |
0.486 | ||
| ENC004531 |  |
0.541 | D0E4DW |  |
0.430 | ||
| ENC001912 |  |
0.541 | D09LDR |  |
0.402 | ||
| ENC004934 |  |
0.541 | D0G1VX |  |
0.400 | ||
| ENC004892 |  |
0.513 | D0P3JU |  |
0.395 | ||
| ENC002149 |  |
0.512 | D0B1FE |  |
0.382 | ||
| ENC002940 |  |
0.512 | D0QL3P |  |
0.366 | ||
| ENC001910 |  |
0.507 | D07VHR |  |
0.363 | ||
| ENC005997 |  |
0.506 | D0KS6W |  |
0.361 | ||
| ENC003272 |  |
0.494 | D0E0OG |  |
0.360 | ||