Clomeprop
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Basic Info
| Common Name | Clomeprop(F05755) |
| 2D Structure | |
| FRCD ID | F05755 |
| CAS Number | 84496-56-0 |
| PubChem CID | 93482 |
| Formula | C16H15Cl2NO2 |
| IUPAC Name | 2-(2,4-dichloro-3-methylphenoxy)-N-phenylpropanamide |
| InChI Key | BDQWWOHKFDSADC-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H15Cl2NO2/c1-10-13(17)8-9-14(15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20) |
| Canonical SMILES | CC1=C(C=CC(=C1Cl)OC(C)C(=O)NC2=CC=CC=C2)Cl |
| Isomeric SMILES | CC1=C(C=CC(=C1Cl)OC(C)C(=O)NC2=CC=CC=C2)Cl |
| Synonyms |
2-(2,4-Dichloro-3-methylphenoxy)-N-phenylpropanamide
DTXSID0058198
Clomeprop
Clomeprop [ISO]
84496-56-0
Propanamide, 2-(2,4-dichloro-3-methylphenoxy)-N-phenyl-
(r,s)-2-(2,4-dichloro-m-tolyloxy)propionanilide
AC1L3QA4
AC1Q3Q4Y
SCHEMBL55118
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anilides |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Anilide - Phenoxy compound - N-arylamide - Phenol ether - 1,3-dichlorobenzene - Alkyl aryl ether - Chlorobenzene - Toluene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 324.201 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 347 |
| Monoisotopic Mass | 323.048 |
| Exact Mass | 323.048 |
| XLogP | 4.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8130 |
| P-glycoprotein Substrate | Non-substrate | 0.8017 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7693 |
| Non-inhibitor | 0.8282 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9002 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8191 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7220 |
| CYP450 2D6 Substrate | Non-substrate | 0.6361 |
| CYP450 3A4 Substrate | Substrate | 0.6792 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9451 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8929 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8419 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9661 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6754 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9297 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9798 |
| Non-inhibitor | 0.7445 | |
| AMES Toxicity | AMES toxic | 0.8619 |
| Carcinogens | Non-carcinogens | 0.7361 |
| Fish Toxicity | High FHMT | 0.9173 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9761 |
| Honey Bee Toxicity | Low HBT | 0.7414 |
| Biodegradation | Not ready biodegradable | 0.9779 |
| Acute Oral Toxicity | III | 0.7822 |
| Carcinogenicity (Three-class) | Non-required | 0.4069 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5326 | LogS |
| Caco-2 Permeability | 1.8089 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8911 | LD50, mol/kg |
| Fish Toxicity | 0.3836 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6660 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.1ppm |