Basic Info

Common NamePyrantel Tartrate(F06181)
2D Structure
FRCD IDF06181
CAS Number33401-94-4
PubChem CID6434144
FormulaC15H20N2O6S
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 DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassDiazines
SubclassPyrimidines and pyrimidine derivatives
Intermediate Tree NodesNot available
Direct ParentHydropyrimidines
Alternative Parents
Molecular FrameworkNot available
SubstituentsDicarboxylic 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
DescriptionThis 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 NameProperty Value
Molecular Weight356.393
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Complexity382
Monoisotopic Mass356.104
Exact Mass356.104
Formal Charge0
Heavy Atom Count24
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.7468
Human Intestinal AbsorptionHIA+0.6477
Caco-2 PermeabilityCaco2-0.5684
P-glycoprotein SubstrateSubstrate0.7993
P-glycoprotein InhibitorNon-inhibitor0.9292
Non-inhibitor0.9577
Renal Organic Cation TransporterNon-inhibitor0.5898
Distribution
Subcellular localizationMitochondria0.3936
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7025
CYP450 2D6 SubstrateNon-substrate0.7208
CYP450 3A4 SubstrateNon-substrate0.6117
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.7666
CYP450 2D6 InhibitorNon-inhibitor0.8497
CYP450 2C19 InhibitorNon-inhibitor0.7443
CYP450 3A4 InhibitorNon-inhibitor0.9797
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9628
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9722
Non-inhibitor0.8857
AMES ToxicityNon AMES toxic0.6934
CarcinogensNon-carcinogens0.9444
Fish ToxicityHigh FHMT0.8224
Tetrahymena Pyriformis ToxicityHigh TPT0.9615
Honey Bee ToxicityLow HBT0.7816
BiodegradationNot ready biodegradable0.6532
Acute Oral ToxicityIII0.5822
Carcinogenicity (Three-class)Non-required0.6111

Model Value Unit
Absorption
Aqueous solubility-2.0604LogS
Caco-2 Permeability0.0713LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.6440LD50, mol/kg
Fish Toxicity1.6336pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6120pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Muscle Of SwineUnited States1ppm
Kidney Of SwineUnited States10ppm
Other Terrestrial Mammals,Edible OffalJapan0.5ppm
Pig,Edible OffalJapan10ppm
Other Terrestrial Mammals,KidneyJapan0.5ppm
Pig,KidneyJapan10ppm
Other Terrestrial Mammals,LiverJapan0.5ppm
Other Terrestrial Mammals,FatJapan0.5ppm
Pig,FatJapan1ppm
Other Terrestrial Mammals,MuscleJapan0.5ppm
Pig,MuscleJapan1ppm
Pig,LiverJapan10ppm