Vilanterol

Basic Info

FADB-China IDC0182
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameVilanterol
Molecular Chinese Name维兰特罗
2D StructureNo image
CAS Number503068-34-6
PubChem CID10184665
FormulaC24H33Cl2NO5
IUPAC Name4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
InChI KeyDAFYYTQWSAWIGS-DEOSSOPVSA-N
InChIInChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1
Canonical SMILES

C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl

Isomeric SMILES

C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Vilanterol
        
            503068-34-6
        
            GW642444x
        
            UNII-028LZY775B
        
            GW-642444x
        
            CHEBI:75037
        
            028LZY775B
        
            GW 642444X
        
            4-[(1R)-2-[(6-{2-[(2,6-dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
        
            4-((1R)-2-((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:51

Properties

Property NameProperty Value
Molecular Weight486.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Complexity466
Monoisotopic Mass485.1735786
Exact Mass485.1735786
XLogP3.8
Formal Charge0
Heavy Atom Count32
Defined Atom Stereocenter Count1
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-0.6850
Human Intestinal AbsorptionHIA+0.8475
Caco-2 PermeabilityCaco2-0.6359
P-glycoprotein SubstrateSubstrate0.7778
P-glycoprotein InhibitorInhibitor0.6270
Inhibitor0.8374
Renal Organic Cation TransporterNon-inhibitor0.6452
Distribution
Subcellular localizationMitochondria0.7076
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8148
CYP450 2D6 SubstrateNon-substrate0.8230
CYP450 3A4 SubstrateNon-substrate0.5514
CYP450 1A2 InhibitorInhibitor0.9192
CYP450 2C9 InhibitorNon-inhibitor0.8389
CYP450 2D6 InhibitorInhibitor0.7935
CYP450 2C19 InhibitorNon-inhibitor0.5827
CYP450 3A4 InhibitorNon-inhibitor0.6603
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6341
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.6548
Inhibitor0.7995
AMES ToxicityNon AMES toxic0.7312
CarcinogensNon-carcinogens0.9178
Fish ToxicityHigh FHMT0.9381
Tetrahymena Pyriformis ToxicityHigh TPT0.9949
Honey Bee ToxicityLow HBT0.6323
BiodegradationNot ready biodegradable0.8990
Acute Oral ToxicityIII0.6479
Carcinogenicity (Three-class)Non-required0.7308

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2643LogS
Caco-2 Permeability0.2872LogPapp, cm/s
Rat Acute Toxicity2.2773LD50, mol/kg
Fish Toxicity1.3407pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5207pIGC50, 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)

References

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