Lenacil
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Basic Info
| Common Name | Lenacil(F05723) |
| 2D Structure | |
| FRCD ID | F05723 |
| CAS Number | 2164-08-1 |
| PubChem CID | 16559 |
| Formula | C13H18N2O2 |
| IUPAC Name | 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione |
| InChI Key | ZTMKADLOSYKWCA-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) |
| Canonical SMILES | C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O |
| Isomeric SMILES | C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O |
| Synonyms |
Adol (pesticide)
LENACIL
Elbatan
2164-08-1
Hexilure
Buracyl
Venzar
Herbicide 634
Uracil 634
3-Cyclohexyl-5,6-trimethyleneuracil
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydroxypyrimidines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Hydroxypyrimidine - Pyrimidone - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 234.299 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 394 |
| Monoisotopic Mass | 234.137 |
| Exact Mass | 234.137 |
| XLogP | 1.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9816 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5605 |
| P-glycoprotein Substrate | Non-substrate | 0.6872 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6611 |
| Non-inhibitor | 0.8529 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7069 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8324 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7218 |
| CYP450 2D6 Substrate | Non-substrate | 0.8210 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7138 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5310 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7883 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5403 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5149 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6427 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8244 |
| Non-inhibitor | 0.5804 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.9158 |
| Fish Toxicity | High FHMT | 0.9643 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8530 |
| Honey Bee Toxicity | Low HBT | 0.8705 |
| Biodegradation | Not ready biodegradable | 0.6337 |
| Acute Oral Toxicity | IV | 0.6261 |
| Carcinogenicity (Three-class) | Non-required | 0.6405 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5273 | LogS |
| Caco-2 Permeability | 1.1079 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3593 | LD50, mol/kg |
| Fish Toxicity | 1.5419 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4273 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| (g) other farmed terrestrial animals (Alpaca, Bactrian camel, Capybara, Cottontail/American rabbit, Dromedary, Eland, Elk/moose, Emu, Fallow deer, Guinea pig, Hare (farmed), Llama, Nandu/greater rh... | 1017000 | European Union | 0.1* | 01/09/2008 | |
| Nira | Japan | 0.3ppm | |||
| Garlic | Japan | 0.3ppm | |||
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.1* | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.1* | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.1* | 01/09/2008 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.1* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.1* | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.1* | 01/09/2008 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.1* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.1* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.1* | 01/09/2008 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.1* | 01/09/2008 | |
| Brazil nuts | 0120020 | European Union | 0.1* | 01/09/2008 | |
| Cashew nuts | 0120030 | European Union | 0.1* | 01/09/2008 | |
| Chestnuts | 0120040 | European Union | 0.1* | 01/09/2008 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.1* | 01/09/2008 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.1* | 01/09/2008 | |
| Macadamias | 0120070 | European Union | 0.1* | 01/09/2008 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.1* | 01/09/2008 |