Nuarimol
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Basic Info
| Common Name | Nuarimol(F05790) |
| 2D Structure | |
| FRCD ID | F05790 |
| CAS Number | 63284-71-9 |
| PubChem CID | 91683 |
| Formula | C17H12ClFN2O |
| IUPAC Name | (2-chlorophenyl)-(4-fluorophenyl)-pyrimidin-5-ylmethanol |
| InChI Key | SAPGTCDSBGMXCD-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H |
| Canonical SMILES | C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl |
| Isomeric SMILES | C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl |
| Synonyms |
5-(2-Chloro-4'-fluorobenzhydryl)-4-hydroxypyrimidine
Nuarimol
Guantlet
Trimidal
Triminol
Murox
Trimifruit SC
63284-71-9
Caswell No. 419G
EL 228
|
| 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 - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Pyrimidine - Heteroaromatic compound - Tertiary alcohol - Azacycle - Organoheterocyclic compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen 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 | 314.744 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 359 |
| Monoisotopic Mass | 314.062 |
| Exact Mass | 314.062 |
| XLogP | 2.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9823 |
| Human Intestinal Absorption | HIA+ | 0.9725 |
| Caco-2 Permeability | Caco2+ | 0.6653 |
| P-glycoprotein Substrate | Non-substrate | 0.7474 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8454 |
| Non-inhibitor | 0.9607 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7950 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9118 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7778 |
| CYP450 2D6 Substrate | Non-substrate | 0.8714 |
| CYP450 3A4 Substrate | Non-substrate | 0.6669 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7564 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5669 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8930 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5782 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.8053 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8018 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9463 |
| Non-inhibitor | 0.8188 | |
| AMES Toxicity | Non AMES toxic | 0.8839 |
| Carcinogens | Non-carcinogens | 0.8506 |
| Fish Toxicity | Low FHMT | 0.5618 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8147 |
| Honey Bee Toxicity | Low HBT | 0.7652 |
| Biodegradation | Not ready biodegradable | 0.9957 |
| Acute Oral Toxicity | III | 0.7933 |
| Carcinogenicity (Three-class) | Non-required | 0.6980 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9669 | LogS |
| Caco-2 Permeability | 1.7371 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2756 | LD50, mol/kg |
| Fish Toxicity | 1.3467 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3889 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Welsh Onion | Korea | 0.1ppm | |||
| Melons | Korea | 0.1ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| The influence of fining agents on the removal of some pesticides from white wine of Vitis vinifera L. cv. Emir. | Food Chem Toxicol | 2012 Nov | 22939932 |
| Pesticide analysis in tomatoes by solid-phase microextraction and micellarelectrokinetic chromatography. | J Chromatogr A | 2008 Mar 21 | 18280487 |
| Multiple pesticide analysis in wine by MEKC combined with solid-phasemicroextraction and sample stacking. | Electrophoresis | 2007 Nov | 17957661 |
| MEKC combined with SPE and sample stacking for multiple analysis of pesticides inwater samples at the ng/L level. | Electrophoresis | 2007 Jun | 17476718 |
| Influence of fungicide residues on the primary fermentation of young lager beer. | J Agric Food Chem | 2007 Feb 21 | 17263547 |
| Pesticide analysis in rose wines by micellar electrokinetic chromatography. | J Sep Sci | 2007 Dec | 18027361 |
| Decline of pesticide residues from barley to malt. | Food Addit Contam | 2007 Aug | 17613072 |
| Behavior of myclobutanil, propiconazole, and nuarimol residues during lager beer brewing. | J Agric Food Chem | 2005 Nov 2 | 16248555 |
| Multiresidue determination of 19 fungicides in processed fruits and vegetables bycapillary gas chromatography after gel permeation chromatography. | J AOAC Int | 1999 Sep-Oct | 10513021 |
| Fluidity and lipid composition of oat and rye shoot plasma membrane: effect ofsterol perturbation by xenobiotics. | Biochim Biophys Acta | 1991 Jan 30 | 1998689 |