Pyrantel Tartrate
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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 |