Piperophos
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Basic Info
| Common Name | Piperophos(F06208) |
| 2D Structure | |
| FRCD ID | F06208 |
| CAS Number | 24151-93-7 |
| PubChem CID | 32230 |
| Formula | C14H28NO3PS2 |
| IUPAC Name | 2-dipropoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone |
| InChI Key | UNLYSVIDNRIVFJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3 |
| Canonical SMILES | CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C |
| Isomeric SMILES | CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C |
| Synonyms |
O,O-Dipropyl S-2-methyl-piperidinocarbonyl-methyl phosphorodithioate
PIPEROPHOS
Rilof
24151-93-7
Avirosan
Piperofos
Piperophos [BSI:ISO]
C 19490
UNLYSVIDNRIVFJ-UHFFFAOYSA-N
1-(Di-N-propoxyphosphinothioylthiomethylcarbonyl-2-methylpiperidine)
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | N-acylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acylpiperidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | N-acyl-piperidine - Dithiophosphate o-ester - Dithiophosphate s-ester - Tertiary carboxylic acid amide - Organic dithiophosphate - Carboxamide group - Carboxylic acid derivative - Organothiophosphorus compound - Sulfenyl compound - Azacycle - Organopnictogen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 353.476 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 9 |
| Complexity | 356 |
| Monoisotopic Mass | 353.125 |
| Exact Mass | 353.125 |
| XLogP | 4.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.9832 |
| Human Intestinal Absorption | HIA+ | 0.9909 |
| Caco-2 Permeability | Caco2- | 0.5196 |
| P-glycoprotein Substrate | Non-substrate | 0.6037 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6241 |
| Non-inhibitor | 0.9556 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7995 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4548 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8186 |
| CYP450 2D6 Substrate | Non-substrate | 0.7690 |
| CYP450 3A4 Substrate | Substrate | 0.5767 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6876 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6648 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8925 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5524 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.8334 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6388 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9184 |
| Non-inhibitor | 0.7043 | |
| AMES Toxicity | Non AMES toxic | 0.6979 |
| Carcinogens | Non-carcinogens | 0.7787 |
| Fish Toxicity | Low FHMT | 0.5458 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9680 |
| Honey Bee Toxicity | High HBT | 0.7006 |
| Biodegradation | Not ready biodegradable | 0.6092 |
| Acute Oral Toxicity | II | 0.7408 |
| Carcinogenicity (Three-class) | Non-required | 0.6192 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0875 | LogS |
| Caco-2 Permeability | 1.0782 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0694 | LD50, mol/kg |
| Fish Toxicity | 1.7263 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4003 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.01ppm |