Pyroquilon
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Basic Info
| Common Name | Pyroquilon(F05788) |
| 2D Structure | |
| FRCD ID | F05788 |
| CAS Number | 57369-32-1 |
| PubChem CID | 91665 |
| Formula | C11H11NO |
| IUPAC Name | None |
| InChI Key | XRJLAOUDSILTFT-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2 |
| Canonical SMILES | C1CC(=O)N2CCC3=CC=CC1=C32 |
| Isomeric SMILES | C1CC(=O)N2CCC3=CC=CC1=C32 |
| Synonyms |
Pyroquilon
Pyroquilone
Lilolidone
Coratop
Fongoren
Fongorene
57369-32-1
Pyroquilon [BSI:ISO]
Pyroquilone [ISO-French]
UNII-WS195Z0WJH
|
| Classifies |
Pesticide
|
| 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 | Tetrahydroquinolone - Tetrahydroquinoline - Indole or derivatives - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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 | 173.215 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 238 |
| Monoisotopic Mass | 173.084 |
| Exact Mass | 173.084 |
| XLogP | 1.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9984 |
| Human Intestinal Absorption | HIA+ | 0.9927 |
| Caco-2 Permeability | Caco2+ | 0.7645 |
| P-glycoprotein Substrate | Non-substrate | 0.5988 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5459 |
| Non-inhibitor | 0.9063 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6983 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6695 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8337 |
| CYP450 2D6 Substrate | Non-substrate | 0.6016 |
| CYP450 3A4 Substrate | Substrate | 0.6970 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8002 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6360 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8330 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6512 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7013 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6674 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9069 |
| Non-inhibitor | 0.7854 | |
| AMES Toxicity | Non AMES toxic | 0.6586 |
| Carcinogens | Non-carcinogens | 0.9575 |
| Fish Toxicity | Low FHMT | 0.6060 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7813 |
| Honey Bee Toxicity | Low HBT | 0.7950 |
| Biodegradation | Not ready biodegradable | 0.9902 |
| Acute Oral Toxicity | II | 0.7476 |
| Carcinogenicity (Three-class) | Non-required | 0.6391 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6494 | LogS |
| Caco-2 Permeability | 1.6061 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7008 | LD50, mol/kg |
| Fish Toxicity | 1.3901 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3102 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.2ppm | |||
| Rice | Korea | 00.1ppm |