Zilpaterol

Basic Info

FADB-China IDC0559
Substance NameAnabolic agents
Substance Chinese Name合成代谢剂
Molecular NameZilpaterol
Molecular Chinese Name齐帕特罗
2D StructureNo image
CAS Number117827-79-9
PubChem CID3086576
FormulaC14H19N3O2
IUPAC Name(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
InChI KeyZSTCZWJCLIRCOJ-DGCLKSJQSA-N
InChIInChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/m1/s1
Canonical SMILES

CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O

Isomeric SMILES

CC(C)N[C@@H]1CCN2C3=C([C@H]1O)C=CC=C3NC2=O

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Zilpaterol
        
            117827-79-9
        
            119520-05-7
        
            Zilpaterol [INN]
        
            (-)-Zilpaterol
        
            Imidazo(4,5,1-jk)(1)benzazepin-2(1H)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-((1-methylethyl)amino)-, (6R,7R)-rel-
        
            Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]-, (6R,7R)-rel-
        
            RU 42173
        
            AC1MJ6FN
        
            SCHEMBL97546
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight261.32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Complexity361
Monoisotopic Mass261.14772687
Exact Mass261.14772687
XLogP0.5
Formal Charge0
Heavy Atom Count19
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.7371
Human Intestinal AbsorptionHIA+0.9908
Caco-2 PermeabilityCaco2-0.5875
P-glycoprotein SubstrateSubstrate0.6592
P-glycoprotein InhibitorNon-inhibitor0.9174
Non-inhibitor0.7915
Renal Organic Cation TransporterNon-inhibitor0.8000
Distribution
Subcellular localizationMitochondria0.6689
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7017
CYP450 2D6 SubstrateNon-substrate0.7504
CYP450 3A4 SubstrateSubstrate0.6544
CYP450 1A2 InhibitorNon-inhibitor0.6299
CYP450 2C9 InhibitorNon-inhibitor0.8178
CYP450 2D6 InhibitorNon-inhibitor0.7896
CYP450 2C19 InhibitorNon-inhibitor0.7991
CYP450 3A4 InhibitorNon-inhibitor0.8402
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5803
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9172
Inhibitor0.5261
AMES ToxicityNon AMES toxic0.6641
CarcinogensNon-carcinogens0.9226
Fish ToxicityHigh FHMT0.7940
Tetrahymena Pyriformis ToxicityHigh TPT0.8909
Honey Bee ToxicityLow HBT0.7557
BiodegradationNot ready biodegradable0.9847
Acute Oral ToxicityIII0.6253
Carcinogenicity (Three-class)Non-required0.6705

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7406LogS
Caco-2 Permeability0.9627LogPapp, cm/s
Rat Acute Toxicity2.4509LD50, mol/kg
Fish Toxicity1.6480pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2830pIGC50, ug/L

Related Foods

FADB-China ID F0142
Food Image No Pictures
Food Name Plant food supplements
Food Chinese Name 植物食品补充剂
Food Type Processed food
References Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Zilpaterol Hydrochloride		 

CAC Veterinary Drug, National Health Commission of the People's Republic of China

Link

References

TitleDOI/PubMed/ISSN
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review