NPs Basic Information
|
Name |
(11S, 14R) - 3-(1H-indol-3ylmethyl) 6-isopropyl-2, 5-piperazinedione
|
| Molecular Formula | C16H19N3O2 | |
| IUPAC Name* |
3-(1H-indol-3-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
|
|
| SMILES |
CC(C)C1NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
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|
| InChI |
InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20)/t13-,14+/m0/s1
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|
| InChIKey |
WNWCQIPRIITCPM-UONOGXRCSA-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: | 285.35 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.805 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.773 | MDCK Permeability: | 0.00000563 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.04 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.496 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.805 | Plasma Protein Binding (PPB): | 68.71% |
| Volume Distribution (VD): | 0.772 | Fu: | 22.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.105 | CYP1A2-substrate: | 0.151 |
| CYP2C19-inhibitor: | 0.339 | CYP2C19-substrate: | 0.184 |
| CYP2C9-inhibitor: | 0.194 | CYP2C9-substrate: | 0.821 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.452 |
| CYP3A4-inhibitor: | 0.601 | CYP3A4-substrate: | 0.235 |
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ADMET: Excretion
| Clearance (CL): | 4.404 | Half-life (T1/2): | 0.787 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.399 |
| Drug-inuced Liver Injury (DILI): | 0.398 | AMES Toxicity: | 0.149 |
| Rat Oral Acute Toxicity: | 0.838 | Maximum Recommended Daily Dose: | 0.549 |
| Skin Sensitization: | 0.058 | Carcinogencity: | 0.1 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.25 |
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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 | ||
| ENC002255 |  |
0.652 | D05EJG |  |
0.403 | ||
| ENC001905 |  |
0.632 | D0NG7O |  |
0.322 | ||
| ENC005470 |  |
0.618 | D02DMQ |  |
0.305 | ||
| ENC004934 |  |
0.571 | D05EPM |  |
0.295 | ||
| ENC001912 |  |
0.571 | D0K0KH |  |
0.290 | ||
| ENC004531 |  |
0.571 | D00YLW |  |
0.290 | ||
| ENC000975 |  |
0.558 | D0BV3J |  |
0.285 | ||
| ENC004610 |  |
0.558 | D03GET |  |
0.284 | ||
| ENC001911 |  |
0.558 | D0W7WC |  |
0.280 | ||
| ENC002604 |  |
0.542 | D06CTE |  |
0.279 | ||