NPs Basic Information
|
Name |
cyclo-(4-methyl-R-Pro-S-Nva)
|
| Molecular Formula | C12H20N2O2 | |
| IUPAC Name* |
3-butyl-7-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
CCCCC1NC(=O)C2CC(C)CN2C1=O
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|
| InChI |
InChI=1S/C12H20N2O2/c1-3-4-5-9-12(16)14-7-8(2)6-10(14)11(15)13-9/h8-10H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m1/s1
|
|
| InChIKey |
QADGYQLQWXMIBR-KXUCPTDWSA-N
|
|
| 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: | 224.3 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.786 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.571 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.902 | Plasma Protein Binding (PPB): | 35.21% |
| Volume Distribution (VD): | 0.708 | Fu: | 58.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.216 |
| CYP2C19-inhibitor: | 0.201 | CYP2C19-substrate: | 0.788 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.871 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.351 |
| CYP3A4-inhibitor: | 0.105 | CYP3A4-substrate: | 0.28 |
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ADMET: Excretion
| Clearance (CL): | 6.555 | Half-life (T1/2): | 0.586 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.88 |
| Drug-inuced Liver Injury (DILI): | 0.343 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.542 | Maximum Recommended Daily Dose: | 0.138 |
| Skin Sensitization: | 0.198 | Carcinogencity: | 0.097 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.035 |
| Respiratory Toxicity: | 0.111 |
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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 | ||
| ENC005482 |  |
0.552 | D0CT4D |  |
0.254 | ||
| ENC005481 |  |
0.545 | D05OQJ |  |
0.238 | ||
| ENC005972 |  |
0.500 | D0O3AB |  |
0.235 | ||
| ENC005846 |  |
0.500 | D07VHR |  |
0.209 | ||
| ENC005483 |  |
0.463 | D0Q4XQ |  |
0.207 | ||
| ENC005970 |  |
0.439 | D06ZPS |  |
0.204 | ||
| ENC005480 |  |
0.431 | D00HCQ |  |
0.204 | ||
| ENC005974 |  |
0.393 | D0R2KF |  |
0.203 | ||
| ENC000834 |  |
0.393 | D0HR8Z |  |
0.200 | ||
| ENC005708 |  |
0.393 | D0CL9S |  |
0.200 | ||