NPs Basic Information
|
Name |
cyclo-(Gly-Ala)
|
| Molecular Formula | C5H8N2O2 | |
| IUPAC Name* |
3-methylpiperazine-2,5-dione
|
|
| SMILES |
CC1NC(=O)CNC1=O
|
|
| InChI |
InChI=1S/C5H8N2O2/c1-3-5(9)6-2-4(8)7-3/h3H,2H2,1H3,(H,6,9)(H,7,8)
|
|
| InChIKey |
ICCHEGCKVBMSTF-UHFFFAOYSA-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: | 128.13 | ALogp: | -1.4 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.446 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.321 | MDCK Permeability: | 0.00000937 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.094 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 7.80% |
| Volume Distribution (VD): | 0.696 | Fu: | 88.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.092 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.074 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.073 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.077 |
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ADMET: Excretion
| Clearance (CL): | 4.003 | Half-life (T1/2): | 0.686 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.058 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.25 | Carcinogencity: | 0.009 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.125 |
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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 | ||
| ENC000904 |  |
0.375 | D0K8IX |  |
0.265 | ||
| ENC001910 |  |
0.367 | D0WB9V |  |
0.263 | ||
| ENC002257 |  |
0.349 | D01HNL |  |
0.262 | ||
| ENC001820 |  |
0.326 | D05OQJ |  |
0.261 | ||
| ENC004743 |  |
0.326 | D0Q4XQ |  |
0.250 | ||
| ENC002258 |  |
0.326 | D05LEO |  |
0.200 | ||
| ENC005483 |  |
0.311 | D02WFK |  |
0.194 | ||
| ENC001905 |  |
0.310 | D0U5RT |  |
0.190 | ||
| ENC000991 |  |
0.310 | D0Q9YT |  |
0.186 | ||
| ENC000882 |  |
0.310 | D0E0WQ |  |
0.184 | ||