NPs Basic Information
|
Name |
cyclo-(L-Leu-N-ethyl-L-Glu)
|
| Molecular Formula | C13H22N2O4 | |
| IUPAC Name* |
3-[1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoicacid
|
|
| SMILES |
CCN1C(=O)C(CC(C)C)NC(=O)C1CCC(=O)O
|
|
| InChI |
InChI=1S/C13H22N2O4/c1-4-15-10(5-6-11(16)17)12(18)14-9(13(15)19)7-8(2)3/h8-10H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t9-,10-/m0/s1
|
|
| InChIKey |
JALJAIJHVXGYNG-UWVGGRQHSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 270.33 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.754 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.743 | MDCK Permeability: | 0.00027370 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.637 | Plasma Protein Binding (PPB): | 14.09% |
| Volume Distribution (VD): | 0.265 | Fu: | 68.43% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.083 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.963 |
| CYP2D6-inhibitor: | 0.071 | CYP2D6-substrate: | 0.147 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.047 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.815 | Half-life (T1/2): | 0.88 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.653 |
| Drug-inuced Liver Injury (DILI): | 0.645 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.105 |
| Skin Sensitization: | 0.149 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.045 |
——————————————————————————————————————————
*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 | ||
| ENC006042 |  |
0.563 | D0R6BR |  |
0.260 | ||
| ENC005970 |  |
0.423 | D00WUF |  |
0.238 | ||
| ENC005846 |  |
0.409 | D0F0YZ |  |
0.227 | ||
| ENC005972 |  |
0.409 | D0A4JK |  |
0.219 | ||
| ENC002257 |  |
0.400 | D0CT4D |  |
0.216 | ||
| ENC005848 |  |
0.400 | D0I4DQ |  |
0.214 | ||
| ENC005974 |  |
0.400 | D02OZY |  |
0.211 | ||
| ENC001907 |  |
0.400 | D00MYT |  |
0.211 | ||
| ENC000834 |  |
0.400 | D05BQK |  |
0.211 | ||
| ENC005708 |  |
0.400 | D09QEI |  |
0.209 | ||