Isoxadifen-Ethyl
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Basic Info
| Common Name | Isoxadifen-Ethyl(F06152) |
| 2D Structure | |
| FRCD ID | F06152 |
| CAS Number | 163520-33-0 |
| PubChem CID | 6451155 |
| Formula | C18H17NO3 |
| IUPAC Name | ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate |
| InChI Key | MWKVXOJATACCCH-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3 |
| Canonical SMILES | CCOC(=O)C1=NOC(C1)(C2=CC=CC=C2)C3=CC=CC=C3 |
| Isomeric SMILES | CCOC(=O)C1=NOC(C1)(C2=CC=CC=C2)C3=CC=CC=C3 |
| Synonyms |
3-Isoxazolecarboxylic acid, 4,5-dihydro-5,5-diphenyl-, ethyl ester
Isoxadifen-ethyl
163520-33-0
Ethyl 5,5-diphenyl-4,5-dihydroisoxazole-3-carboxylate
Isoxadifen-ethyl [ISO:BSI]
UNII-71LF32W32E
AE F122006
MWKVXOJATACCCH-UHFFFAOYSA-N
71LF32W32E
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylmethanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylmethanes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diphenylmethane - Isoxazoline - Carboxylic acid ester - Oxime ether - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 295.338 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 402 |
| Monoisotopic Mass | 295.121 |
| Exact Mass | 295.121 |
| XLogP | 3.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9600 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5187 |
| P-glycoprotein Substrate | Non-substrate | 0.6244 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5410 |
| Non-inhibitor | 0.7603 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6475 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7181 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8189 |
| CYP450 2D6 Substrate | Non-substrate | 0.8219 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6422 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9052 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6271 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9338 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8530 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9785 |
| Non-inhibitor | 0.9102 | |
| AMES Toxicity | Non AMES toxic | 0.6894 |
| Carcinogens | Non-carcinogens | 0.6152 |
| Fish Toxicity | High FHMT | 0.9472 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9916 |
| Honey Bee Toxicity | Low HBT | 0.5294 |
| Biodegradation | Not ready biodegradable | 0.9748 |
| Acute Oral Toxicity | III | 0.6240 |
| Carcinogenicity (Three-class) | Non-required | 0.5297 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3310 | LogS |
| Caco-2 Permeability | 1.0465 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5242 | LD50, mol/kg |
| Fish Toxicity | 0.8384 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8102 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Corn(Maize) | Japan | 0.09ppm | |||
| Rice(Brown Rice) | Japan | 0.1ppm | |||
| Field Corn | Canada | 0.08mg/kg |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Several Pesticides Influence the Nutritional Content of Sweet Corn. | J Agric Food Chem | 2018 Mar 28 | 29432005 |