NPs Basic Information
|
Name |
1-(5-methoxy-1H-indol-3-yl)-2-piperidin-1-ylethane-1,2-dione
|
| Molecular Formula | C16H18N2O3 | |
| IUPAC Name* |
1-(5-methoxy-1H-indol-3-yl)-2-piperidin-1-ylethane-1,2-dione
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|
| SMILES |
COC1=CC2=C(C=C1)NC=C2C(=O)C(=O)N3CCCCC3
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|
| InChI |
InChI=1S/C16H18N2O3/c1-21-11-5-6-14-12(9-11)13(10-17-14)15(19)16(20)18-7-3-2-4-8-18/h5-6,9-10,17H,2-4,7-8H2,1H3
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|
| InChIKey |
VLJAIVBMTZNVSI-UHFFFAOYSA-N
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|
| Synonyms |
MLS001075321; CHEMBL1794097; HMS2270D03; SMR000646407
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|
| CAS | NA | |
| PubChem CID | 1769607 | |
| ChEMBL ID | CHEMBL1794097 |
*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: | 286.33 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.696 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.865 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.203 |
| 30% Bioavailability (F30%): | 0.095 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.504 | Plasma Protein Binding (PPB): | 91.07% |
| Volume Distribution (VD): | 0.867 | Fu: | 8.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.952 | CYP1A2-substrate: | 0.889 |
| CYP2C19-inhibitor: | 0.829 | CYP2C19-substrate: | 0.136 |
| CYP2C9-inhibitor: | 0.517 | CYP2C9-substrate: | 0.859 |
| CYP2D6-inhibitor: | 0.519 | CYP2D6-substrate: | 0.873 |
| CYP3A4-inhibitor: | 0.858 | CYP3A4-substrate: | 0.152 |
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ADMET: Excretion
| Clearance (CL): | 5.355 | Half-life (T1/2): | 0.513 |
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ADMET: Toxicity
| hERG Blockers: | 0.075 | Human Hepatotoxicity (H-HT): | 0.837 |
| Drug-inuced Liver Injury (DILI): | 0.772 | AMES Toxicity: | 0.438 |
| Rat Oral Acute Toxicity: | 0.58 | Maximum Recommended Daily Dose: | 0.721 |
| Skin Sensitization: | 0.769 | Carcinogencity: | 0.541 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.416 |
| Respiratory Toxicity: | 0.223 |
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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 | ||
| ENC001345 |  |
0.329 | D0AN7B |  |
0.403 | ||
| ENC004871 |  |
0.313 | D0P0SM |  |
0.359 | ||
| ENC001426 |  |
0.312 | D02DPU |  |
0.329 | ||
| ENC001448 |  |
0.303 | D04QLR |  |
0.315 | ||
| ENC002519 |  |
0.294 | D00XWD |  |
0.309 | ||
| ENC002914 |  |
0.289 | D0X0WU |  |
0.306 | ||
| ENC001515 |  |
0.289 | D0T3KI |  |
0.302 | ||
| ENC005757 |  |
0.288 | D0K0KH |  |
0.301 | ||
| ENC001060 |  |
0.287 | D00YLW |  |
0.300 | ||
| ENC002274 |  |
0.287 | D09FJB |  |
0.293 | ||