NPs Basic Information
|
Name |
Quinolactacide
|
| Molecular Formula | C14H8N2O2 | |
| IUPAC Name* |
9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-2,16-dione
|
|
| SMILES |
C1=CC=C2C(=C1)C(=O)C3=C(N2)C4=CC=CN4C3=O
|
|
| InChI |
InChI=1S/C14H8N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-7H,(H,15,17)
|
|
| InChIKey |
QFTHRUCJNWMSRD-UHFFFAOYSA-N
|
|
| Synonyms |
QUINOLACTACIDE; 856216-29-0; CHEMBL2269361; DTXSID60467291
|
|
| CAS | 856216-29-0 | |
| PubChem CID | 11481760 | |
| ChEMBL ID | CHEMBL2269361 |
*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: | 236.22 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 51.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 18 | QED Weighted: | 0.51 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.937 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.772 | Plasma Protein Binding (PPB): | 78.82% |
| Volume Distribution (VD): | 0.899 | Fu: | 6.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.585 |
| CYP2C19-inhibitor: | 0.454 | CYP2C19-substrate: | 0.177 |
| CYP2C9-inhibitor: | 0.437 | CYP2C9-substrate: | 0.861 |
| CYP2D6-inhibitor: | 0.141 | CYP2D6-substrate: | 0.299 |
| CYP3A4-inhibitor: | 0.298 | CYP3A4-substrate: | 0.293 |
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ADMET: Excretion
| Clearance (CL): | 1.589 | Half-life (T1/2): | 0.462 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.528 |
| Drug-inuced Liver Injury (DILI): | 0.977 | AMES Toxicity: | 0.237 |
| Rat Oral Acute Toxicity: | 0.092 | Maximum Recommended Daily Dose: | 0.756 |
| Skin Sensitization: | 0.22 | Carcinogencity: | 0.614 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.095 |
| Respiratory Toxicity: | 0.948 |
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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 |  |
0.493 | D05MQK |  |
0.320 | ||
| ENC004683 |  |
0.473 | D0B1FE |  |
0.320 | ||
| ENC004694 |  |
0.465 | D02WCI |  |
0.314 | ||
| ENC002980 |  |
0.465 | D08FTG |  |
0.312 | ||
| ENC004695 |  |
0.465 | D08VRO |  |
0.311 | ||
| ENC004690 |  |
0.452 | D0W7WC |  |
0.300 | ||
| ENC004689 |  |
0.452 | D02TJS |  |
0.295 | ||
| ENC004692 |  |
0.434 | D03GET |  |
0.294 | ||
| ENC004687 |  |
0.434 | D09WKB |  |
0.293 | ||
| ENC000858 |  |
0.432 | D0QL3P |  |
0.293 | ||