NPs Basic Information
|
Name |
methyl-penicinoline
|
| Molecular Formula | C15H12N2O3 | |
| IUPAC Name* |
methyl4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate
|
|
| SMILES |
COC(=O)c1c(-c2ccc[nH]2)[nH]c2ccccc2c1=O
|
|
| InChI |
InChI=1S/C15H12N2O3/c1-20-15(19)12-13(11-7-4-8-16-11)17-10-6-3-2-5-9(10)14(12)18/h2-8,16H,1H3,(H,17,18)
|
|
| InChIKey |
JLCJALWTWUFLMZ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 268.27 | ALogp: | 2.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.701 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.997 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.488 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.024 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.79 | Plasma Protein Binding (PPB): | 77.44% |
| Volume Distribution (VD): | 0.818 | Fu: | 17.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.853 |
| CYP2C19-inhibitor: | 0.629 | CYP2C19-substrate: | 0.085 |
| CYP2C9-inhibitor: | 0.48 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.278 | CYP2D6-substrate: | 0.687 |
| CYP3A4-inhibitor: | 0.749 | CYP3A4-substrate: | 0.174 |
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ADMET: Excretion
| Clearance (CL): | 3.886 | Half-life (T1/2): | 0.622 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.693 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.104 |
| Rat Oral Acute Toxicity: | 0.079 | Maximum Recommended Daily Dose: | 0.14 |
| Skin Sensitization: | 0.598 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.03 | Eye Irritation: | 0.979 |
| Respiratory Toxicity: | 0.981 |
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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 |  |
0.790 | D0J1MI |  |
0.348 | ||
| ENC002926 |  |
0.552 | D0W7WC |  |
0.324 | ||
| ENC002154 |  |
0.473 | D01JGV |  |
0.320 | ||
| ENC001345 |  |
0.446 | D0U7GP |  |
0.320 | ||
| ENC004685 |  |
0.443 | D0E3OF |  |
0.312 | ||
| ENC001109 |  |
0.418 | D0H5MB |  |
0.308 | ||
| ENC001448 |  |
0.412 | D0E3SH |  |
0.307 | ||
| ENC005446 |  |
0.407 | D09WKB |  |
0.306 | ||
| ENC005053 |  |
0.392 | D05EJG |  |
0.303 | ||
| ENC005445 |  |
0.373 | D0R2OA |  |
0.300 | ||