Metominostrobin
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Basic Info
| Common Name | Metominostrobin(F06146) |
| 2D Structure | |
| FRCD ID | F06146 |
| CAS Number | 133408-50-1 |
| PubChem CID | 5483872 |
| Formula | C16H16N2O3 |
| IUPAC Name | (2E)-2-methoxyimino-N-methyl-2-(2-phenoxyphenyl)acetamide |
| InChI Key | HIIRDDUVRXCDBN-OBGWFSINSA-N |
| InChI | InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+ |
| Canonical SMILES | CNC(=O)C(=NOC)C1=CC=CC=C1OC2=CC=CC=C2 |
| Isomeric SMILES | CNC(=O)/C(=N/OC)/C1=CC=CC=C1OC2=CC=CC=C2 |
| Synonyms |
(E)-Metominostrobin
Metominostrobin
133408-50-1
CHEBI:81831
(2E)-2-methoxyimino-N-methyl-2-(2-phenoxyphenyl)acetamide
AC1NUN3B
SCHEMBL18652
SCHEMBL54680
CHEMBL2253170
DTXSID1057959
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Carboximidic acid - Carboximidic acid derivative - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 284.315 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 365 |
| Monoisotopic Mass | 284.116 |
| Exact Mass | 284.116 |
| XLogP | 3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9334 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6295 |
| P-glycoprotein Substrate | Non-substrate | 0.6462 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6263 |
| Non-inhibitor | 0.8957 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8169 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8846 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7651 |
| CYP450 2D6 Substrate | Non-substrate | 0.7818 |
| CYP450 3A4 Substrate | Substrate | 0.5186 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8061 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7260 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8766 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7988 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8648 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7200 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9821 |
| Non-inhibitor | 0.9021 | |
| AMES Toxicity | AMES toxic | 0.6002 |
| Carcinogens | Non-carcinogens | 0.6242 |
| Fish Toxicity | High FHMT | 0.7832 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9801 |
| Honey Bee Toxicity | Low HBT | 0.5643 |
| Biodegradation | Not ready biodegradable | 0.9863 |
| Acute Oral Toxicity | III | 0.7726 |
| Carcinogenicity (Three-class) | Non-required | 0.4846 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0045 | LogS |
| Caco-2 Permeability | 1.6301 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5726 | LD50, mol/kg |
| Fish Toxicity | 0.7082 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4973 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.5ppm |