Basic Info

Common NameMorantel Tartrate(F05697)
2D Structure
FRCD IDF05697
CAS Number26155-31-7
PubChem CID6433951
FormulaC16H22N2O6S
IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid;1-methyl-2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine

InChI Key

GGXQONWGCAQGNA-UUSVNAAPSA-N

InChI

InChI=1S/C12H16N2S.C4H6O6/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2;5-1(3(7)8)2(6)4(9)10/h4-6,9H,3,7-8H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/b5-4+;/t;1-,2-/m.1/s1

Canonical SMILES

CC1=C(SC=C1)C=CC2=NCCCN2C.C(C(C(=O)O)O)(C(=O)O)O

Isomeric SMILES

CC1=C(SC=C1)/C=C/C2=NCCCN2C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

Synonyms
        
            Morantel tartrate (USP)
        
            MORANTEL TARTRATE
        
            Paratect
        
            Banminth II
        
            Morantel (tartrate)
        
            Morantel tartrate [USAN]
        
            UNII-5WF7E9QC3F
        
            26155-31-7
        
            CP 12009-18
        
            EINECS 247-481-5
        
Classifies
                

                  
                    Predicted: Pesticide
                  

                
        
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbohydrates and carbohydrate conjugates
Intermediate Tree NodesNot available
Direct ParentSugar acids and derivatives
Alternative Parents
Molecular FrameworkNot available
SubstituentsBeta-hydroxy acid - Sugar acid - Short-chain hydroxy acid - Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Fatty acid - Hydropyrimidine - Imidolactam - 1,4,5,6-tetrahydropyrimidine - Hydroxy acid - Monosaccharide - Heteroaromatic compound - Thiophene - 1,2-diol - Secondary alcohol - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxide - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Alcohol - Organonitrogen compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.

Properties

Property NameProperty Value
Molecular Weight370.42
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Complexity407
Monoisotopic Mass370.12
Exact Mass370.12
Formal Charge0
Heavy Atom Count25
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-0.7058
Human Intestinal AbsorptionHIA+0.5185
Caco-2 PermeabilityCaco2-0.5512
P-glycoprotein SubstrateSubstrate0.8106
P-glycoprotein InhibitorNon-inhibitor0.9223
Non-inhibitor0.9479
Renal Organic Cation TransporterNon-inhibitor0.6336
Distribution
Subcellular localizationMitochondria0.4232
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7302
CYP450 2D6 SubstrateNon-substrate0.7304
CYP450 3A4 SubstrateNon-substrate0.5694
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.7677
CYP450 2D6 InhibitorNon-inhibitor0.8403
CYP450 2C19 InhibitorNon-inhibitor0.7452
CYP450 3A4 InhibitorNon-inhibitor0.9766
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9646
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9848
Non-inhibitor0.8576
AMES ToxicityNon AMES toxic0.6981
CarcinogensNon-carcinogens0.9392
Fish ToxicityHigh FHMT0.7675
Tetrahymena Pyriformis ToxicityHigh TPT0.9599
Honey Bee ToxicityLow HBT0.7948
BiodegradationNot ready biodegradable0.5802
Acute Oral ToxicityIII0.6034
Carcinogenicity (Three-class)Non-required0.6378

Model Value Unit
Absorption
Aqueous solubility-2.1890LogS
Caco-2 Permeability0.2500LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.6471LD50, mol/kg
Fish Toxicity1.5764pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6047pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
MilkUnited States0.t required
Liver Of GoatsUnited States0.7ppm
Liver Of CattleUnited States0.7ppm