NPs Basic Information
|
Name |
Quinolonimide
|
| Molecular Formula | C12H8N2O3 | |
| IUPAC Name* |
4-methylpyrrolo[3,4-b]quinoline-1,3,9-trione
|
|
| SMILES |
CN1C2=CC=CC=C2C(=O)C3=C1C(=O)NC3=O
|
|
| InChI |
InChI=1S/C12H8N2O3/c1-14-7-5-3-2-4-6(7)10(15)8-9(14)12(17)13-11(8)16/h2-5H,1H3,(H,13,16,17)
|
|
| InChIKey |
VMRNXWXXUDWZEX-UHFFFAOYSA-N
|
|
| Synonyms |
quinolonimide; VMRNXWXXUDWZEX-UHFFFAOYSA-
|
|
| CAS | NA | |
| PubChem CID | 11492325 | |
| 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: | 228.2 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.679 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.992 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.223 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.057 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.871 | Plasma Protein Binding (PPB): | 70.68% |
| Volume Distribution (VD): | 1.385 | Fu: | 25.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.873 | CYP1A2-substrate: | 0.153 |
| CYP2C19-inhibitor: | 0.108 | CYP2C19-substrate: | 0.199 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.817 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.222 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.171 |
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ADMET: Excretion
| Clearance (CL): | 1.287 | Half-life (T1/2): | 0.411 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.16 |
| Drug-inuced Liver Injury (DILI): | 0.604 | AMES Toxicity: | 0.557 |
| Rat Oral Acute Toxicity: | 0.151 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.356 | Carcinogencity: | 0.588 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.719 |
| Respiratory Toxicity: | 0.135 |
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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 | ||
| ENC004684 |  |
0.567 | D06GKN |  |
0.375 | ||
| ENC002566 |  |
0.522 | D08UMH |  |
0.352 | ||
| ENC004686 |  |
0.471 | D0K7WK |  |
0.341 | ||
| ENC004693 |  |
0.471 | D0U7GK |  |
0.333 | ||
| ENC004691 |  |
0.452 | D0Y7RW |  |
0.324 | ||
| ENC004688 |  |
0.452 | D03GET |  |
0.317 | ||
| ENC002809 |  |
0.431 | D01PZD |  |
0.307 | ||
| ENC002154 |  |
0.394 | D06BYV |  |
0.303 | ||
| ENC001042 |  |
0.382 | D07RGW |  |
0.300 | ||
| ENC002980 |  |
0.375 | D08EOD |  |
0.294 | ||