NPs Basic Information
|
Name |
cyclo-(L-Phe-N-ethyl-L-Glu)
|
| Molecular Formula | C16H20N2O4 | |
| IUPAC Name* |
3-(5-benzyl-1-ethyl-3,6-dioxopiperazin-2-yl)propanoicacid
|
|
| SMILES |
CCN1C(=O)C(Cc2ccccc2)NC(=O)C1CCC(=O)O
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|
| InChI |
InChI=1S/C16H20N2O4/c1-2-18-13(8-9-14(19)20)15(21)17-12(16(18)22)10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,17,21)(H,19,20)/t12-,13-/m0/s1
|
|
| InChIKey |
KTDQDDOTBDRGGH-STQMWFEESA-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: | 304.35 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.827 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.819 | MDCK Permeability: | 0.00011144 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.046 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.139 | Plasma Protein Binding (PPB): | 50.05% |
| Volume Distribution (VD): | 0.185 | Fu: | 39.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.078 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.934 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.181 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.059 |
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ADMET: Excretion
| Clearance (CL): | 3.531 | Half-life (T1/2): | 0.883 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.697 |
| Drug-inuced Liver Injury (DILI): | 0.66 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.176 | Maximum Recommended Daily Dose: | 0.36 |
| Skin Sensitization: | 0.12 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC004530 |  |
0.563 | D05EPM |  |
0.392 | ||
| ENC005969 |  |
0.500 | D0R1BD |  |
0.348 | ||
| ENC005847 |  |
0.494 | D0P2GK |  |
0.333 | ||
| ENC002030 |  |
0.494 | D02DSZ |  |
0.330 | ||
| ENC005484 |  |
0.487 | D0U3EC |  |
0.330 | ||
| ENC005971 |  |
0.487 | D00DZN |  |
0.324 | ||
| ENC001087 |  |
0.487 | D0R1CR |  |
0.324 | ||
| ENC000825 |  |
0.487 | D07HOF |  |
0.319 | ||
| ENC003593 |  |
0.483 | D06BYV |  |
0.316 | ||
| ENC001909 |  |
0.462 | D0K5OT |  |
0.316 | ||