NPs Basic Information
|
Name |
dioxopiperazine
|
| Molecular Formula | C16H19N3O2S2 | |
| IUPAC Name* |
3-(1H-indol-3-ylmethyl)-6-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
|
|
| SMILES |
CSC1(C)NC(=O)C(Cc2c[nH]c3ccccc23)(SC)NC1=O
|
|
| InChI |
InChI=1S/C16H19N3O2S2/c1-15(22-2)13(20)19-16(23-3,14(21)18-15)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t15-,16-/m0/s1
|
|
| InChIKey |
WZCXTZDWTILORX-HOTGVXAUSA-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: | 349.48 | ALogp: | 2.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.623 | MDCK Permeability: | 0.00001520 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.122 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.659 | Plasma Protein Binding (PPB): | 93.42% |
| Volume Distribution (VD): | 0.843 | Fu: | 10.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.359 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.939 | CYP2C19-substrate: | 0.847 |
| CYP2C9-inhibitor: | 0.883 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.561 | CYP2D6-substrate: | 0.112 |
| CYP3A4-inhibitor: | 0.739 | CYP3A4-substrate: | 0.939 |
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ADMET: Excretion
| Clearance (CL): | 9.299 | Half-life (T1/2): | 0.681 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.21 |
| Drug-inuced Liver Injury (DILI): | 0.89 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.215 | Maximum Recommended Daily Dose: | 0.106 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.062 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.009 |
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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 | ||
| ENC004870 |  |
0.770 | D05EJG |  |
0.359 | ||
| ENC003991 |  |
0.620 | D0Y7RW |  |
0.306 | ||
| ENC004343 |  |
0.541 | D0U5RT |  |
0.298 | ||
| ENC004345 |  |
0.541 | D07RGW |  |
0.286 | ||
| ENC004344 |  |
0.541 | D08UMH |  |
0.284 | ||
| ENC004342 |  |
0.541 | D0W7WC |  |
0.279 | ||
| ENC005916 |  |
0.541 | D0Z9NZ |  |
0.267 | ||
| ENC005917 |  |
0.541 | D0Z6UC |  |
0.266 | ||
| ENC004869 |  |
0.529 | D03GET |  |
0.266 | ||
| ENC005918 |  |
0.471 | D0NG7O |  |
0.265 | ||