NPs Basic Information
|
Name |
2-(1H-Pyrrole-2-yl)quinoline-4(1H)-one
|
| Molecular Formula | C13H10N2O | |
| IUPAC Name* |
2-(1H-pyrrol-2-yl)-1H-quinolin-4-one
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|
| SMILES |
C1=CC=C2C(=C1)C(=O)C=C(N2)C3=CC=CN3
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|
| InChI |
InChI=1S/C13H10N2O/c16-13-8-12(11-6-3-7-14-11)15-10-5-2-1-4-9(10)13/h1-8,14H,(H,15,16)
|
|
| InChIKey |
FXVAPTYMWWKGAK-UHFFFAOYSA-N
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|
| Synonyms |
Penicinoline E; 2-(1H-Pyrrole-2-yl)quinoline-4(1H)-one
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|
| CAS | NA | |
| PubChem CID | 71480896 | |
| 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: | 210.23 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.636 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.727 | MDCK Permeability: | 0.00000903 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.098 |
| 30% Bioavailability (F30%): | 0.569 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.852 | Plasma Protein Binding (PPB): | 79.09% |
| Volume Distribution (VD): | 0.862 | Fu: | 16.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.976 | CYP1A2-substrate: | 0.776 |
| CYP2C19-inhibitor: | 0.442 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.103 | CYP2C9-substrate: | 0.92 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.87 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.155 |
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ADMET: Excretion
| Clearance (CL): | 4.527 | Half-life (T1/2): | 0.698 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.209 |
| Drug-inuced Liver Injury (DILI): | 0.746 | AMES Toxicity: | 0.786 |
| Rat Oral Acute Toxicity: | 0.749 | Maximum Recommended Daily Dose: | 0.648 |
| Skin Sensitization: | 0.673 | Carcinogencity: | 0.129 |
| Eye Corrosion: | 0.138 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.99 |
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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 | ||
| ENC002699 |  |
0.578 | D0B1FE |  |
0.343 | ||
| ENC004683 |  |
0.552 | D02WCI |  |
0.318 | ||
| ENC000858 |  |
0.443 | D09LDR |  |
0.316 | ||
| ENC003571 |  |
0.437 | D08FTG |  |
0.315 | ||
| ENC005446 |  |
0.425 | D0J1MI |  |
0.310 | ||
| ENC002323 |  |
0.422 | D05EJG |  |
0.309 | ||
| ENC001109 |  |
0.417 | D0J6WW |  |
0.309 | ||
| ENC002154 |  |
0.414 | D0E4DW |  |
0.308 | ||
| ENC000663 |  |
0.410 | D0R2OA |  |
0.305 | ||
| ENC005053 |  |
0.388 | D0QV5T |  |
0.305 | ||