NPs Basic Information
|
Name |
methylhexahydro pyrrolo[1,2-a]pyrazine-1,4-dione
|
| Molecular Formula | C8H12N2O2 | |
| IUPAC Name* |
3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
CC1NC(=O)C2CCCN2C1=O
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|
| InChI |
InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6-/m1/s1
|
|
| InChIKey |
WSLYCILIEOFQPK-PHDIDXHHSA-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: | 168.2 | ALogp: | -0.5 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.551 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.969 | MDCK Permeability: | 0.00002490 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.902 | Plasma Protein Binding (PPB): | 9.53% |
| Volume Distribution (VD): | 0.714 | Fu: | 81.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.122 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.308 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.339 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.117 |
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ADMET: Excretion
| Clearance (CL): | 5.214 | Half-life (T1/2): | 0.733 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.678 |
| Drug-inuced Liver Injury (DILI): | 0.114 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.061 |
| Skin Sensitization: | 0.181 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.041 |
| Respiratory Toxicity: | 0.053 |
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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 | ||
 |
D0Q5NX |  |
0.246 | ||||
|
D05QIM |  |
0.236 | ||||
|
D02IIW |  |
0.214 | ||||
|
D0I0EG |  |
0.207 | ||||
|
D0E1XL |  |
0.204 | ||||
|
D0G6AB |  |
0.203 | ||||
|
D0N4EC |  |
0.202 | ||||
|
D0Q4YK |  |
0.200 | ||||
|
D00ETS |  |
0.197 | ||||
|
D05OQJ |  |
0.196 | ||||