Pirimiphos-methyl
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Basic Info
| FADB-China ID | C0299 |
| Substance Name | Organophosphorus pesticide |
| Substance Chinese Name | 有机磷农药 |
| Molecular Name | Pirimiphos-methyl |
| Molecular Chinese Name | 甲基嘧啶磷 |
| 2D Structure | |
| CAS Number | 29232-93-7 |
| PubChem CID | 34526 |
| Formula | C11H20N3O3PS |
| IUPAC Name | 4-dimethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine |
| InChI Key | QHOQHJPRIBSPCY-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 |
| Canonical SMILES | CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C |
| Isomeric SMILES | CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing |
| Addition Purposes | Desinsectization |
| Molecular Synonyms |
Pirimiphos-methyl
PIRIMIPHOS METHYL
29232-93-7
Pyrimiphos methyl
Pirimifosmethyl
Actellic
Actellifog
Actelic
Methylpirimiphos
Silosan
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:30 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 305.34 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Complexity | 310 |
| Monoisotopic Mass | 305.09629969 |
| Exact Mass | 305.09629969 |
| XLogP | 4.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9724 |
| Human Intestinal Absorption | HIA+ | 0.9683 |
| Caco-2 Permeability | Caco2- | 0.5344 |
| P-glycoprotein Substrate | Non-substrate | 0.6736 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7047 |
| Non-inhibitor | 0.9958 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8490 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4777 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7663 |
| CYP450 2D6 Substrate | Non-substrate | 0.7607 |
| CYP450 3A4 Substrate | Substrate | 0.5143 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5445 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6550 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8907 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5457 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8319 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8729 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8932 |
| Non-inhibitor | 0.7347 | |
| AMES Toxicity | Non AMES toxic | 0.6446 |
| Carcinogens | Non-carcinogens | 0.7470 |
| Fish Toxicity | Low FHMT | 0.8268 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6147 |
| Honey Bee Toxicity | High HBT | 0.8062 |
| Biodegradation | Not ready biodegradable | 0.9881 |
| Acute Oral Toxicity | III | 0.8088 |
| Carcinogenicity (Three-class) | Non-required | 0.5979 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.5708 | LogS |
| Caco-2 Permeability | 1.0382 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.4191 | LD50, mol/kg |
| Fish Toxicity | 1.7309 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3088 | pIGC50, ug/L |