Uniconazole-P
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Basic Info
| Common Name | Uniconazole-P(F05828) |
| 2D Structure | |
| FRCD ID | F05828 |
| CAS Number | 83657-17-4 |
| PubChem CID | 6436639 |
| Formula | C15H18ClN3O |
| IUPAC Name | (E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol |
| InChI Key | YNWVFADWVLCOPU-MAUPQMMJSA-N |
| InChI | InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1 |
| Canonical SMILES | CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O |
| Isomeric SMILES | CC(C)(C)[C@@H](/C(=C\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O |
| Synonyms |
Uniconazole-P [ISO]
Uniconazole-P
Uniconazole P
Lomica
(S)-Uniconazole
83657-17-4
UNII-2T880R8S46
(S)-(+)-uniconazole
S-3307D
(S)-S3307
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamyl alcohols |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamyl alcohols |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Cinnamyl alcohol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 291.779 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 346 |
| Monoisotopic Mass | 291.114 |
| Exact Mass | 291.114 |
| XLogP | 3.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.8568 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5392 |
| P-glycoprotein Substrate | Non-substrate | 0.6400 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6694 |
| Non-inhibitor | 0.7727 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8417 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7721 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6960 |
| CYP450 2D6 Substrate | Non-substrate | 0.8557 |
| CYP450 3A4 Substrate | Substrate | 0.5655 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5785 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5784 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8839 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5765 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5304 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6262 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8832 |
| Non-inhibitor | 0.7931 | |
| AMES Toxicity | Non AMES toxic | 0.7194 |
| Carcinogens | Non-carcinogens | 0.7350 |
| Fish Toxicity | High FHMT | 0.9848 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8519 |
| Honey Bee Toxicity | Low HBT | 0.7230 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.8025 |
| Carcinogenicity (Three-class) | Non-required | 0.4079 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8245 | LogS |
| Caco-2 Permeability | 1.4344 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5535 | LD50, mol/kg |
| Fish Toxicity | 0.7603 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6772 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Avocado | Australia | 0.02mg/kg |