Benthiavalicarb-Isopropyl
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Benthiavalicarb-Isopropyl(F05702) |
| 2D Structure | |
| FRCD ID | F05702 |
| CAS Number | 177406-68-7 |
| PubChem CID | 53297381 |
| Formula | C18H24FN3O3S |
| IUPAC Name | propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate |
| InChI Key | USRKFGIXLGKMKU-ABAIWWIYSA-N |
| InChI | InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 |
| Canonical SMILES | CC(C)C(C(=O)NC(C)C1=NC2=C(S1)C=C(C=C2)F)NC(=O)OC(C)C |
| Isomeric SMILES | C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C |
| Synonyms |
Benthiavalicarb-isopropyl
Benthiavalicarb isopropyl
177406-68-7
UNII-AJ55PMS5IT
AJ55PMS5IT
CHEMBL2334743
CHEBI:81732
1-methylethyl ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamate
1-Methylethyl [(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamate
isopropyl ((S)-1-{((1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl)carbamoyl}-2-methylpropyl)carbamate
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,3-benzothiazole - Aryl fluoride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboximidic acid - Carboximidic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 381.466 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Complexity | 506 |
| Monoisotopic Mass | 381.152 |
| Exact Mass | 381.152 |
| XLogP | 3.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.8460 |
| Human Intestinal Absorption | HIA+ | 0.9898 |
| Caco-2 Permeability | Caco2- | 0.5987 |
| P-glycoprotein Substrate | Non-substrate | 0.5694 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5077 |
| Non-inhibitor | 0.9142 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9638 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6766 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8717 |
| CYP450 2D6 Substrate | Non-substrate | 0.8014 |
| CYP450 3A4 Substrate | Non-substrate | 0.5367 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6306 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5180 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9385 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5146 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7682 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6463 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9968 |
| Non-inhibitor | 0.7986 | |
| AMES Toxicity | Non AMES toxic | 0.8007 |
| Carcinogens | Non-carcinogens | 0.8114 |
| Fish Toxicity | High FHMT | 0.9883 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9112 |
| Honey Bee Toxicity | High HBT | 0.5232 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.5459 |
| Carcinogenicity (Three-class) | Non-required | 0.6082 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6076 | LogS |
| Caco-2 Permeability | 0.8974 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6788 | LD50, mol/kg |
| Fish Toxicity | 1.0612 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4518 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Ware Potatoes | Britain | 0.05mg/kg | |||
| Early Potatoes | Britain | 0.05mg/kg | |||
| Grape | Japan | 2ppm | |||
| Cucumber(Including Gherkin) | Japan | 0.5ppm | |||
| Tomato | Japan | 1ppm | |||
| Onion | Japan | 0.02ppm | |||
| Chinese Cabbage | Japan | 2ppm | |||
| Potato | Japan | 0.02ppm |