Flurprimidol
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Basic Info
| Common Name | Flurprimidol(F06285) |
| 2D Structure | |
| FRCD ID | F06285 |
| CAS Number | 56425-91-3 |
| PubChem CID | 73668 |
| Formula | C15H15F3N2O2 |
| IUPAC Name | 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol |
| InChI Key | VEVZCONIUDBCDC-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 |
| Canonical SMILES | CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O |
| Isomeric SMILES | CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O |
| Synonyms |
Flurprimidol
56425-91-3
Cutless
Compound 72500
Flurprimidol [ANSI:BSI:ISO]
EL 500
EPA Pesticide Chemical Code 125701
2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol
BRN 0892930
CHEBI:81765
|
| 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 - Phenol ether - Phenoxy compound - Pyrimidine - Tertiary alcohol - Heteroaromatic compound - Trihalomethane - Organoheterocyclic compound - Azacycle - Alcohol - Hydrocarbon derivative - Aromatic alcohol - Halomethane - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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 | 312.292 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Complexity | 351 |
| Monoisotopic Mass | 312.109 |
| Exact Mass | 312.109 |
| XLogP | 3.3 |
| 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+ | 0.9516 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.5817 |
| P-glycoprotein Substrate | Non-substrate | 0.6344 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6537 |
| Non-inhibitor | 0.8316 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8279 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9261 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7772 |
| CYP450 2D6 Substrate | Non-substrate | 0.8065 |
| CYP450 3A4 Substrate | Non-substrate | 0.5393 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7346 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5826 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9351 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5564 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7076 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5284 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9535 |
| Non-inhibitor | 0.7843 | |
| AMES Toxicity | Non AMES toxic | 0.8522 |
| Carcinogens | Non-carcinogens | 0.8756 |
| Fish Toxicity | High FHMT | 0.6663 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9504 |
| Honey Bee Toxicity | Low HBT | 0.5199 |
| Biodegradation | Not ready biodegradable | 0.9943 |
| Acute Oral Toxicity | III | 0.7751 |
| Carcinogenicity (Three-class) | Non-required | 0.6205 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2662 | LogS |
| Caco-2 Permeability | 1.5712 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6126 | LD50, mol/kg |
| Fish Toxicity | 0.7553 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2341 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.02* | 07/12/2015 | |
| Berries and small fruits | 0150000 | European Union | 0.01* | 07/12/2015 | |
| Dewberries (Boysenberries, Loganberries, Olallieberries, Salmonberries, Tayberries, Thimbleberries, Youngberries, Other species and hybrids of genus Rubus, not elsewhere mentioned,) | 0153020 | European Union | 0.01* | 07/12/2015 | |
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.01* | 07/12/2015 | |
| Breadfruits (Jackfruits, Other species of genus Artocarpus, not elsewhere mentioned,) | 0163090 | European Union | 0.01* | 07/12/2015 | |
| Cassava roots/manioc (Blue taros/blue tannias, Canna, Chayotes/christophines roots, Dasheen taros, Eddoe taros, Konjac roots, Tannias/arrowleaf elephant ears/tajer,) | 0212010 | European Union | 0.01* | 07/12/2015 | |
| Cauliflowers (Romanesco cauliflowers/Romanesco broccoli,) | 0241020 | European Union | 0.01* | 07/12/2015 | |
| Chinese cabbages/pe-tsai (Chinese flat cabbages/tatsoi/tai goo choi, Indian mustards/mustard greens, Komatsuna/mustard spinaches, Mizuna (4), Pak-choi/paksoi, Turnip greens/turnip tops (5), Seakale,) | 0243010 | European Union | 0.01* | 07/12/2015 | |
| Legume vegetables | 0260000 | European Union | 0.01* | 07/12/2015 | |
| Olives for oil production | 0402010 | European Union | 0.02* | 07/12/2015 | |
| Common millet/proso millet (Black fonio, Canary grass, Finger millet/African millet/koracan, Foxtail millet, Job's tears, Little millet, Pearl millet, Teff/tef, White fonio,) | 0500040 | European Union | 0.02* | 07/12/2015 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.05* | 07/12/2015 | |
| Black caraway/black cumin (Nigella,) | 0810020 | European Union | 0.05* | 07/12/2015 | |
| Peppercorn (black, green and white) (Brazilian pepper, Cubeb/tailed pepper, Grain of paradise, Long pepper/pipali, Pink pepper, Sumac, West African pepper,) | 0820060 | European Union | 0.05* | 07/12/2015 | |
| Kidney | 1016040 | European Union | 0.01* | 07/12/2015 | |
| Edible offals (other than liver and kidney) | 1016050 | European Union | 0.02* | 07/12/2015 | |
| Amphibians and Reptiles (Crocodiles, Frog legs, Snakes, Turtles, Other Amphibians and Reptiles, Other frog legs from frogs not belonging to the genus Rana,) | 1050000 | European Union | 0.01* | 07/12/2015 | |
| Cresses and other sprouts and shoots (Alfalfa/lucerne sprouts, Chinese chives/oriental garlic/garlic chives sprouts, Broccoli sprouts, Daikon/Japanese radish sprouts, Ginger shoots, Mung bean sprou... | 0251040 | European Union | 0.01* | 07/12/2015 | |
| Beans (with pods) (Azuki beans, Black eyed peas/cowpeas, Broad beans/fava beans/horse beans/tic beans, Borlotti beans/cannelini beans/common beans/flageolets/French beans/slicing beans/snap beans, ... | 0260010 | European Union | 0.01* | 07/12/2015 | |
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.05* | 07/12/2015 |