NPs Basic Information
|
Name |
2H-Pyrrol-2-one, 1,5-dihydro-4-(1-pyrrolidinyl)-
|
| Molecular Formula | C8H12N2O | |
| IUPAC Name* |
3-pyrrolidin-1-yl-1,2-dihydropyrrol-5-one
|
|
| SMILES |
C1CCN(C1)C2=CC(=O)NC2
|
|
| InChI |
InChI=1S/C8H12N2O/c11-8-5-7(6-9-8)10-3-1-2-4-10/h5H,1-4,6H2,(H,9,11)
|
|
| InChIKey |
MFTBNFKIZLZXJP-UHFFFAOYSA-N
|
|
| Synonyms |
ZINC32191492; 2H-Pyrrol-2-one, 1,5-dihydro-4-(1-pyrrolidinyl)-; 4-(1-Pyrrolidinyl)-1,5-dihydro-2H-pyrrol-2-one #
|
|
| CAS | NA | |
| PubChem CID | 592358 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 152.19 | ALogp: | 0.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 32.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.593 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.593 | MDCK Permeability: | 0.00000826 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.961 |
| 30% Bioavailability (F30%): | 0.888 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.802 | Plasma Protein Binding (PPB): | 52.39% |
| Volume Distribution (VD): | 1.137 | Fu: | 57.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.469 | CYP1A2-substrate: | 0.728 |
| CYP2C19-inhibitor: | 0.281 | CYP2C19-substrate: | 0.149 |
| CYP2C9-inhibitor: | 0.129 | CYP2C9-substrate: | 0.883 |
| CYP2D6-inhibitor: | 0.221 | CYP2D6-substrate: | 0.862 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.124 |
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ADMET: Excretion
| Clearance (CL): | 8.303 | Half-life (T1/2): | 0.867 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.469 |
| Drug-inuced Liver Injury (DILI): | 0.111 | AMES Toxicity: | 0.338 |
| Rat Oral Acute Toxicity: | 0.899 | Maximum Recommended Daily Dose: | 0.574 |
| Skin Sensitization: | 0.93 | Carcinogencity: | 0.343 |
| Eye Corrosion: | 0.401 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.878 |
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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 | ||
| ENC001453 |  |
0.317 | D0Y2CJ |  |
0.321 | ||
| ENC000579 |  |
0.289 | D0X0WU |  |
0.239 | ||
| ENC000882 |  |
0.286 | D09FJB |  |
0.213 | ||
| ENC000991 |  |
0.286 | D07GRH |  |
0.213 | ||
| ENC000450 |  |
0.268 | D04QLR |  |
0.208 | ||
| ENC004122 |  |
0.235 | D0N3PE |  |
0.200 | ||
| ENC001302 |  |
0.234 | D00ETS |  |
0.200 | ||
| ENC001470 |  |
0.227 | D0P0SM |  |
0.198 | ||
| ENC001201 |  |
0.222 | D01UUD |  |
0.197 | ||
| ENC000751 |  |
0.217 | D0S5YC |  |
0.194 | ||