Nequinate
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Basic Info
| Common Name | Nequinate(F06136) |
| 2D Structure | |
| FRCD ID | F06136 |
| CAS Number | 13997-19-8 |
| PubChem CID | 26383 |
| Formula | C22H23NO4 |
| IUPAC Name | methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate |
| InChI Key | NNOPDLNHPOLRRE-UHFFFAOYSA-N |
| InChI | InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24) |
| Canonical SMILES | CCCCC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OC)OCC3=CC=CC=C3 |
| Isomeric SMILES | CCCCC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OC)OCC3=CC=CC=C3 |
| Synonyms |
NEQUINATE
Methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
13997-19-8
Methyl benzoquate
Nequinato
Nequinatum
Statyl
Nequinate (USAN)
UNII-91ZE013933
ICI 55052
|
| Classifies |
Predicted: Veterinary Drug
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Quinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydroquinolones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 365.429 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Complexity | 553 |
| Monoisotopic Mass | 365.163 |
| Exact Mass | 365.163 |
| XLogP | 5 |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8036 |
| Human Intestinal Absorption | HIA+ | 0.9943 |
| Caco-2 Permeability | Caco2+ | 0.6648 |
| P-glycoprotein Substrate | Substrate | 0.5287 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7007 |
| Non-inhibitor | 0.7099 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7146 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7687 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8446 |
| CYP450 2D6 Substrate | Non-substrate | 0.7511 |
| CYP450 3A4 Substrate | Substrate | 0.5180 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8556 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6342 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8635 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5455 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5518 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6645 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8902 |
| Non-inhibitor | 0.8623 | |
| AMES Toxicity | Non AMES toxic | 0.6142 |
| Carcinogens | Non-carcinogens | 0.9582 |
| Fish Toxicity | High FHMT | 0.9917 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9929 |
| Honey Bee Toxicity | High HBT | 0.5063 |
| Biodegradation | Not ready biodegradable | 0.6277 |
| Acute Oral Toxicity | III | 0.7083 |
| Carcinogenicity (Three-class) | Non-required | 0.6512 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2327 | LogS |
| Caco-2 Permeability | 1.2725 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3295 | LD50, mol/kg |
| Fish Toxicity | 0.1597 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1179 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Edible Tissues Of Chickens | United States | 0.1ppm | |||
| Chicken,Edible Offal | Japan | 0.1ppm | |||
| Chicken,Kidney | Japan | 0.1ppm | |||
| Chicken,Liver | Japan | 0.1ppm | |||
| Chicken,Fat | Japan | 0.1ppm | |||
| Chicken,Muscle | Japan | 0.1ppm |