Oxaziclomefone
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Basic Info
| Common Name | Oxaziclomefone(F05901) |
| 2D Structure | |
| FRCD ID | F05901 |
| CAS Number | 153197-14-9 |
| PubChem CID | 15604135 |
| Formula | C20H19Cl2NO2 |
| IUPAC Name | 3-[2-(3,5-dichlorophenyl)propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one |
| InChI Key | FCOHEOSCARXMMS-UHFFFAOYSA-N |
| InChI | InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3 |
| Canonical SMILES | CC1=C(C(=O)N(CO1)C(C)(C)C2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3 |
| Isomeric SMILES | CC1=C(C(=O)N(CO1)C(C)(C)C2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3 |
| Synonyms |
3-[2-(3,5-dichlorophenyl)propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
Oxaziclomefone
153197-14-9
UNII-6O05VST8NA
6O05VST8NA
Oxaziclomefone [ISO]
SCHEMBL117855
DTXSID3057983
CHEBI:81839
FCOHEOSCARXMMS-UHFFFAOYSA-N
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpropane - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous ester - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 376.277 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 530 |
| Monoisotopic Mass | 375.079 |
| Exact Mass | 375.079 |
| XLogP | 5.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.9347 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5884 |
| P-glycoprotein Substrate | Non-substrate | 0.5479 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7674 |
| Non-inhibitor | 0.5847 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7449 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6681 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8643 |
| CYP450 2D6 Substrate | Non-substrate | 0.8144 |
| CYP450 3A4 Substrate | Substrate | 0.7586 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5824 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5759 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8829 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5972 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9016 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6834 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9863 |
| Non-inhibitor | 0.7274 | |
| AMES Toxicity | Non AMES toxic | 0.6478 |
| Carcinogens | Non-carcinogens | 0.7026 |
| Fish Toxicity | High FHMT | 0.9020 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9854 |
| Honey Bee Toxicity | Low HBT | 0.6189 |
| Biodegradation | Not ready biodegradable | 0.9727 |
| Acute Oral Toxicity | III | 0.5875 |
| Carcinogenicity (Three-class) | Non-required | 0.5089 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.1846 | LogS |
| Caco-2 Permeability | 1.8737 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5724 | LD50, mol/kg |
| Fish Toxicity | 0.8034 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7568 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Barley | Japan | 0.02ppm | |||
| Wheat | Japan | 0.02ppm | |||
| Other Herbs | Japan | 0.02ppm | |||
| Other Spices | Japan | 0.02ppm | |||
| Hop | Japan | 0.02ppm | |||
| Cacao Beans | Japan | 0.02ppm | |||
| Coffee Beans | Japan | 0.02ppm | |||
| Tea | Japan | 0.02ppm | |||
| Other Nuts | Japan | 0.02ppm | |||
| Walnut | Japan | 0.02ppm | |||
| Almond | Japan | 0.02ppm | |||
| Chestnut | Japan | 0.02ppm | |||
| Ginkgo Nut | Japan | 0.02ppm | |||
| Other Oil Seeds | Japan | 0.02ppm | |||
| Rapeseeds | Japan | 0.02ppm | |||
| Cotton Seeds | Japan | 0.02ppm | |||
| Safflower Seeds | Japan | 0.02ppm | |||
| Sesame Seeds | Japan | 0.02ppm | |||
| Sunflower Seeds | Japan | 0.02ppm | |||
| Other Fruits | Japan | 0.02ppm |