Pyrantel Tartrate
(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 | Pyrantel Tartrate(F06181) |
| 2D Structure | |
| FRCD ID | F06181 |
| CAS Number | 33401-94-4 |
| PubChem CID | 6434144 |
| Formula | C15H20N2O6S |
| IUPAC Name | (2R,3R)-2,3-dihydroxybutanedioic acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine |
| InChI Key | VWRCYAZJKNPEQR-NIEARKAZSA-N |
| InChI | InChI=1S/C11H14N2S.C4H6O6/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10;5-1(3(7)8)2(6)4(9)10/h2,4-6,9H,3,7-8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/b6-5+;/t;1-,2-/m.1/s1 |
| Canonical SMILES | CN1CCCN=C1C=CC2=CC=CS2.C(C(C(=O)O)O)(C(=O)O)O |
| Isomeric SMILES | CN1CCCN=C1/C=C/C2=CC=CS2.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O |
| Synonyms |
Pyrantel hydrogen tartrate
Pyrantel tartrate [USAN]
PYRANTEL TARTRATE
33401-94-4
Banminth
Pyrantel (+)-tartrate salt
Pyrantel tartrate salt
Pyrequan tartrate
Pyrantel (tartrate)
UNII-SC82VF0480
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydropyrimidines |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Dicarboxylic acid or derivatives - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Imidolactam - Heteroaromatic compound - Thiophene - Amidine - Carboxylic acid amidine - Azacycle - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydropyrimidines. These are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 356.393 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Complexity | 382 |
| Monoisotopic Mass | 356.104 |
| Exact Mass | 356.104 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.7468 |
| Human Intestinal Absorption | HIA+ | 0.6477 |
| Caco-2 Permeability | Caco2- | 0.5684 |
| P-glycoprotein Substrate | Substrate | 0.7993 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9292 |
| Non-inhibitor | 0.9577 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5898 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3936 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7025 |
| CYP450 2D6 Substrate | Non-substrate | 0.7208 |
| CYP450 3A4 Substrate | Non-substrate | 0.6117 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7666 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8497 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7443 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9797 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9628 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9722 |
| Non-inhibitor | 0.8857 | |
| AMES Toxicity | Non AMES toxic | 0.6934 |
| Carcinogens | Non-carcinogens | 0.9444 |
| Fish Toxicity | High FHMT | 0.8224 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9615 |
| Honey Bee Toxicity | Low HBT | 0.7816 |
| Biodegradation | Not ready biodegradable | 0.6532 |
| Acute Oral Toxicity | III | 0.5822 |
| Carcinogenicity (Three-class) | Non-required | 0.6111 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0604 | LogS |
| Caco-2 Permeability | 0.0713 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6440 | LD50, mol/kg |
| Fish Toxicity | 1.6336 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6120 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Muscle Of Swine | United States | 1ppm | |||
| Kidney Of Swine | United States | 10ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.5ppm | |||
| Pig,Edible Offal | Japan | 10ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.5ppm | |||
| Pig,Kidney | Japan | 10ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.5ppm | |||
| Other Terrestrial Mammals,Fat | Japan | 0.5ppm | |||
| Pig,Fat | Japan | 1ppm | |||
| Other Terrestrial Mammals,Muscle | Japan | 0.5ppm | |||
| Pig,Muscle | Japan | 1ppm | |||
| Pig,Liver | Japan | 10ppm |