NPs Basic Information
|
Name |
Penicinoline
|
| Molecular Formula | C14H10N2O3 | |
| IUPAC Name* |
4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylic acid
|
|
| SMILES |
C1=CC=C2C(=C1)C(=O)C(=C(N2)C3=CC=CN3)C(=O)O
|
|
| InChI |
InChI=1S/C14H10N2O3/c17-13-8-4-1-2-5-9(8)16-12(11(13)14(18)19)10-6-3-7-15-10/h1-7,15H,(H,16,17)(H,18,19)
|
|
| InChIKey |
DWKAQISLZUQZNU-UHFFFAOYSA-N
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|
| Synonyms |
Penicinoline; CHEMBL1084651; 2-(1H-Pyrrole-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
|
|
| CAS | NA | |
| PubChem CID | 46890175 | |
| ChEMBL ID | CHEMBL1084651 |
*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: | 254.24 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.367 | MDCK Permeability: | 0.00000490 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.048 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.219 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.4 | Plasma Protein Binding (PPB): | 75.54% |
| Volume Distribution (VD): | 0.539 | Fu: | 15.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.227 | CYP1A2-substrate: | 0.094 |
| CYP2C19-inhibitor: | 0.069 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.515 |
| CYP2D6-inhibitor: | 0.048 | CYP2D6-substrate: | 0.14 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 1.72 | Half-life (T1/2): | 0.782 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.752 |
| Drug-inuced Liver Injury (DILI): | 0.985 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.256 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.528 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.986 |
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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 | ||
| ENC004683 |  |
0.790 | D05EJG |  |
0.352 | ||
| ENC002926 |  |
0.578 | D05FTJ |  |
0.333 | ||
| ENC004685 |  |
0.556 | D0W7WC |  |
0.333 | ||
| ENC002154 |  |
0.493 | D0P3JU |  |
0.333 | ||
| ENC001448 |  |
0.431 | D0E3OF |  |
0.322 | ||
| ENC005757 |  |
0.419 | D0Y0JH |  |
0.321 | ||
| ENC000858 |  |
0.403 | D0E3SH |  |
0.316 | ||
| ENC003571 |  |
0.397 | D0F5ZM |  |
0.315 | ||
| ENC005053 |  |
0.389 | D08IFL |  |
0.309 | ||
| ENC005446 |  |
0.388 | D0TG1H |  |
0.305 | ||