Pirbuterol

Basic Info

FADB-China IDC0170
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NamePirbuterol
Molecular Chinese Name吡布特罗
2D StructureNo image
CAS Number38677-81-5
PubChem CID4845
FormulaC12H20N2O3
IUPAC Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol
InChI KeyVQDBNKDJNJQRDG-UHFFFAOYSA-N
InChIInChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3
Canonical SMILES

CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O

Isomeric SMILES

CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            PIRBUTEROL
        
            Pirbuterolum
        
            Maxair
        
            Pirbuterolum [INN-Latin]
        
            38677-81-5
        
            Pirbuterol [INN:BAN]
        
            Pirbuterol hydrochloride
        
            CHEBI:8245
        
            Pyrbuterol
        
            CP-24,314-14
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:49

Properties

Property NameProperty Value
Molecular Weight240.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Complexity230
Monoisotopic Mass240.14739251
Exact Mass240.14739251
XLogP-0.1
Formal Charge0
Heavy Atom Count17
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.9442
Human Intestinal AbsorptionHIA+0.9563
Caco-2 PermeabilityCaco2-0.6419
P-glycoprotein SubstrateSubstrate0.7707
P-glycoprotein InhibitorNon-inhibitor0.9454
Non-inhibitor0.9913
Renal Organic Cation TransporterNon-inhibitor0.8415
Distribution
Subcellular localizationMitochondria0.7239
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8123
CYP450 2D6 SubstrateNon-substrate0.7856
CYP450 3A4 SubstrateNon-substrate0.6501
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9250
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.9096
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9293
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9743
Non-inhibitor0.9365
AMES ToxicityNon AMES toxic0.8200
CarcinogensNon-carcinogens0.9109
Fish ToxicityLow FHMT0.8637
Tetrahymena Pyriformis ToxicityHigh TPT0.8236
Honey Bee ToxicityLow HBT0.6771
BiodegradationNot ready biodegradable0.9900
Acute Oral ToxicityIII0.6666
Carcinogenicity (Three-class)Non-required0.5043

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3009LogS
Caco-2 Permeability0.5949LogPapp, cm/s
Rat Acute Toxicity2.4870LD50, mol/kg
Fish Toxicity1.8456pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0332pIGC50, 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

Pirbuterol hydrochloride		 

ToxCast & Tox21 Chemicals

Link

References

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