Pyridate
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Basic Info
| Common Name | Pyridate(F05992) |
| 2D Structure | |
| FRCD ID | F05992 |
| CAS Number | 55512-33-9 |
| PubChem CID | 41463 |
| Formula | C19H23ClN2O2S |
| IUPAC Name | (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate |
| InChI Key | JTZCTMAVMHRNTR-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 |
| Canonical SMILES | CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl |
| Isomeric SMILES | CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl |
| Synonyms |
55512-33-9
Pyridate [BSI:ISO]
Pyridate
Fenpyrate
Lentagran
Pyron
Tough
Pyridat
Caswell No. 716A
UNII-JQH131LU0A
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyridazines and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyridazines |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyridazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Monothioacetal - Heteroaromatic compound - Thiocarbonic acid derivative - Carbonic acid derivative - Azacycle - Sulfenyl compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 378.915 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 11 |
| Complexity | 380 |
| Monoisotopic Mass | 378.117 |
| Exact Mass | 378.117 |
| XLogP | 6.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.9566 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5173 |
| P-glycoprotein Substrate | Non-substrate | 0.5916 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5712 |
| Non-inhibitor | 0.7750 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7702 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8824 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7738 |
| CYP450 2D6 Substrate | Non-substrate | 0.7669 |
| CYP450 3A4 Substrate | Substrate | 0.5274 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6932 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5961 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8675 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7554 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8252 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6969 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7380 |
| Non-inhibitor | 0.7089 | |
| AMES Toxicity | Non AMES toxic | 0.7401 |
| Carcinogens | Non-carcinogens | 0.8580 |
| Fish Toxicity | High FHMT | 0.9999 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9985 |
| Honey Bee Toxicity | Low HBT | 0.7326 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7820 |
| Carcinogenicity (Three-class) | Non-required | 0.5877 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.2441 | LogS |
| Caco-2 Permeability | 1.3754 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3152 | LD50, mol/kg |
| Fish Toxicity | 0.7200 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2405 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Hop | Britain | 0.1mg/kg | |||
| Tea | Britain | 0.1mg/kg | |||
| Broccoli | Japan | 10ppm |