Mapenterol

Basic Info

FADB-China IDC0196
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameMapenterol
Molecular Chinese Name马喷特罗
2D StructureNo image
CAS Number54238-51-6
PubChem CID13355612
FormulaC14H21Cl2F3N2O
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanol;hydrochloride
InChI KeyLWJSGOMCMMDPEN-UHFFFAOYSA-N
InChIInChI=1S/C14H20ClF3N2O.ClH/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8;/h5-6,11,20-21H,4,7,19H2,1-3H3;1H
Canonical SMILES

CCC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O.Cl

Isomeric SMILES

CCC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O.Cl

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            54238-51-6
        
            SCHEMBL11054918
        
            CTK8E3025
        
            DTXSID60538091
        
            LWJSGOMCMMDPEN-UHFFFAOYSA-N
        
            AKOS015888382
        
            TR-019188
        
            FT-0670951
        
            Mapenterol hydrochloride
        
            1-(4-Amino-3-chloro-5-trifluoromethylphenyl)-2-(1,1-dimethylpropylamino)ethanol hydrochloride
Data UploaderMinQing Cai
Update DateAug 02, 2019 13:22

Properties

Property NameProperty Value
Molecular Weight361.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Complexity339
Monoisotopic Mass360.0983032
Exact Mass360.0983032
Formal Charge0
Heavy Atom Count22
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8887
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5077
P-glycoprotein SubstrateSubstrate0.7155
P-glycoprotein InhibitorNon-inhibitor0.7725
Non-inhibitor0.9523
Renal Organic Cation TransporterNon-inhibitor0.9100
Distribution
Subcellular localizationMitochondria0.5452
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8592
CYP450 2D6 SubstrateNon-substrate0.6658
CYP450 3A4 SubstrateNon-substrate0.5331
CYP450 1A2 InhibitorNon-inhibitor0.7164
CYP450 2C9 InhibitorNon-inhibitor0.8023
CYP450 2D6 InhibitorNon-inhibitor0.7499
CYP450 2C19 InhibitorNon-inhibitor0.7367
CYP450 3A4 InhibitorNon-inhibitor0.7083
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5906
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9265
Non-inhibitor0.5261
AMES ToxicityNon AMES toxic0.8502
CarcinogensCarcinogens 0.5127
Fish ToxicityHigh FHMT0.9661
Tetrahymena Pyriformis ToxicityHigh TPT0.9990
Honey Bee ToxicityLow HBT0.7854
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5755
Carcinogenicity (Three-class)Non-required0.5878

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2513LogS
Caco-2 Permeability0.9442LogPapp, cm/s
Rat Acute Toxicity2.7543LD50, mol/kg
Fish Toxicity1.2230pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4660pIGC50, ug/L

Related Foods

FADB-China ID F0070
Food Image No Pictures
Food Name Pork, red meat and liver
Food Chinese Name 猪肉、牛羊肉及肝脏
Food Type Non-processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Mabuterol		 

National Health Commission of the People's Republic of China

Link

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)