NPs Basic Information
|
Name |
[1,2-a]pyrazine-1,4-dione
|
| Molecular Formula | C11H18N2O2 | |
| IUPAC Name* |
3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
CC(C)CC1NC(=O)C2CCCN2C1=O
|
|
| InChI |
InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
|
|
| InChIKey |
SZJNCZMRZAUNQT-IUCAKERBSA-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: | 210.28 | ALogp: | 0.5 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.736 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.581 | MDCK Permeability: | 0.00002450 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.849 | Plasma Protein Binding (PPB): | 16.10% |
| Volume Distribution (VD): | 0.722 | Fu: | 71.26% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.152 |
| CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.716 |
| CYP2C9-inhibitor: | 0.046 | CYP2C9-substrate: | 0.868 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.281 |
| CYP3A4-inhibitor: | 0.049 | CYP3A4-substrate: | 0.257 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.012 | Half-life (T1/2): | 0.677 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.749 |
| Drug-inuced Liver Injury (DILI): | 0.233 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.397 | Maximum Recommended Daily Dose: | 0.051 |
| Skin Sensitization: | 0.169 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.043 |
——————————————————————————————————————————
*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 | ||
 |
D09PJX |  |
0.250 | ||||
|
D0I0EG |  |
0.238 | ||||
|
D06YFA |  |
0.231 | ||||
|
D0R2KF |  |
0.227 | ||||
|
D02IIW |  |
0.224 | ||||
|
D0Q5NX |  |
0.221 | ||||
|
D0E1XL |  |
0.217 | ||||
|
D0S8LV |  |
0.212 | ||||
|
D0P7VJ |  |
0.211 | ||||
|
D0N4EC |  |
0.210 | ||||