NPs Basic Information
|
Name |
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
|
| Molecular Formula | C18H14Cl2O5 | |
| IUPAC Name* |
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
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|
| SMILES |
C1COC2=C(C=C(C=C2)C(=O)OCC(=O)C3=C(C=C(C=C3)Cl)Cl)OC1
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|
| InChI |
InChI=1S/C18H14Cl2O5/c19-12-3-4-13(14(20)9-12)15(21)10-25-18(22)11-2-5-16-17(8-11)24-7-1-6-23-16/h2-5,8-9H,1,6-7,10H2
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|
| InChIKey |
MKTJJJZLGXUYOL-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | 43026534 | |
| 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: | 381.2 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.564 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.794 | MDCK Permeability: | 0.00002650 |
| Pgp-inhibitor: | 0.84 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.025 | Plasma Protein Binding (PPB): | 100.39% |
| Volume Distribution (VD): | 0.741 | Fu: | 0.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.206 |
| CYP2C19-inhibitor: | 0.953 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.944 | CYP2C9-substrate: | 0.861 |
| CYP2D6-inhibitor: | 0.586 | CYP2D6-substrate: | 0.729 |
| CYP3A4-inhibitor: | 0.396 | CYP3A4-substrate: | 0.172 |
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ADMET: Excretion
| Clearance (CL): | 11.271 | Half-life (T1/2): | 0.339 |
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ADMET: Toxicity
| hERG Blockers: | 0.184 | Human Hepatotoxicity (H-HT): | 0.108 |
| Drug-inuced Liver Injury (DILI): | 0.967 | AMES Toxicity: | 0.049 |
| Rat Oral Acute Toxicity: | 0.525 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.084 | Carcinogencity: | 0.652 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.144 |
| Respiratory Toxicity: | 0.018 |
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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 | ||
| ENC000117 |  |
0.311 | D0J9ZR |  |
0.320 | ||
| ENC004474 |  |
0.284 | D00CSQ |  |
0.311 | ||
| ENC001389 |  |
0.262 | D04GYO |  |
0.295 | ||
| ENC001364 |  |
0.260 | D0T8VY |  |
0.286 | ||
| ENC002675 |  |
0.258 | D0R1RS |  |
0.284 | ||
| ENC005619 |  |
0.250 | D03KZM |  |
0.278 | ||
| ENC001324 |  |
0.247 | D01IEM |  |
0.277 | ||
| ENC003620 |  |
0.243 | D09IOI |  |
0.271 | ||
| ENC005295 |  |
0.242 | D0O3OS |  |
0.268 | ||
| ENC005030 |  |
0.241 | D01ZSO |  |
0.268 | ||