NPs Basic Information
|
Name |
3-chloro-4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione
|
| Molecular Formula | C10H12ClNO4 | |
| IUPAC Name* |
3-chloro-4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione
|
|
| SMILES |
CC(C)(CC1=CC(=O)C(=C(C(=O)N1)Cl)O)O
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|
| InChI |
InChI=1S/C10H12ClNO4/c1-10(2,16)4-5-3-6(13)8(14)7(11)9(15)12-5/h3,16H,4H2,1-2H3,(H,12,15)(H,13,14)
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|
| InChIKey |
DOKRABNEIOVPKX-UHFFFAOYSA-N
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|
| Synonyms |
Pestalactam A; 3-chloro-4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione
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|
| CAS | NA | |
| PubChem CID | 54749583 | |
| 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: | 245.66 | ALogp: | 0.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.719 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.555 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.106 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.094 | Plasma Protein Binding (PPB): | 47.74% |
| Volume Distribution (VD): | 0.599 | Fu: | 38.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.469 |
| CYP2C19-inhibitor: | 0.179 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.061 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.067 | CYP2D6-substrate: | 0.241 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.114 |
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ADMET: Excretion
| Clearance (CL): | 3.924 | Half-life (T1/2): | 0.532 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.187 |
| Drug-inuced Liver Injury (DILI): | 0.857 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.15 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.065 |
| Respiratory Toxicity: | 0.389 |
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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 | ||
| ENC004720 |  |
0.700 | D09EBS |  |
0.227 | ||
| ENC004721 |  |
0.700 | D0I0DS |  |
0.226 | ||
| ENC003436 |  |
0.633 | D0N0OU |  |
0.218 | ||
| ENC002825 |  |
0.600 | D0X5NX |  |
0.214 | ||
| ENC002826 |  |
0.509 | D09AMZ |  |
0.212 | ||
| ENC004719 |  |
0.345 | D0BA6T |  |
0.212 | ||
| ENC003235 |  |
0.273 | D0R2KF |  |
0.211 | ||
| ENC005703 |  |
0.266 | D0CL9S |  |
0.208 | ||
| ENC005704 |  |
0.263 | D0Y6KO |  |
0.208 | ||
| ENC005371 |  |
0.253 | D05LEO |  |
0.204 | ||