Carbuterol

Basic Info

FADB-China IDC0175
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameCarbuterol
Molecular Chinese Name卡布特罗
2D StructureNo image
CAS Number34866-47-2
PubChem CID36976
FormulaC13H21N3O3
IUPAC Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea
InChI KeyKEMXXQOFIRIICG-UHFFFAOYSA-N
InChIInChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)
Canonical SMILES

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

Isomeric SMILES

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

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            CARBUTEROL
        
            34866-47-2
        
            Carbuterol [INN:BAN]
        
            Carbuterolum [INN-Latin]
        
            EINECS 252-257-5
        
            Carbuterolum
        
            C13H21N3O3
        
            SK&F-40383
        
            Bronsecur
        
            (5-(2-(tert-butylamino)-1-hydroxyethyl)-2-hydroxyphenyl)urea
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:49

Properties

Property NameProperty Value
Molecular Weight267.32
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Complexity304
Monoisotopic Mass267.15829155
Exact Mass267.15829155
XLogP-0.1
Formal Charge0
Heavy Atom Count19
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-0.9243
Human Intestinal AbsorptionHIA+0.9736
Caco-2 PermeabilityCaco2-0.7048
P-glycoprotein SubstrateSubstrate0.6455
P-glycoprotein InhibitorNon-inhibitor0.9749
Non-inhibitor0.9893
Renal Organic Cation TransporterNon-inhibitor0.9531
Distribution
Subcellular localizationMitochondria0.8046
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6594
CYP450 2D6 SubstrateNon-substrate0.7445
CYP450 3A4 SubstrateNon-substrate0.6166
CYP450 1A2 InhibitorNon-inhibitor0.7424
CYP450 2C9 InhibitorNon-inhibitor0.8617
CYP450 2D6 InhibitorNon-inhibitor0.8836
CYP450 2C19 InhibitorNon-inhibitor0.5890
CYP450 3A4 InhibitorNon-inhibitor0.7101
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8464
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9787
Non-inhibitor0.9531
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.7935
Fish ToxicityHigh FHMT0.7622
Tetrahymena Pyriformis ToxicityHigh TPT0.9737
Honey Bee ToxicityLow HBT0.7120
BiodegradationNot ready biodegradable0.9908
Acute Oral ToxicityIII0.6358
Carcinogenicity (Three-class)Non-required0.6217

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0427LogS
Caco-2 Permeability0.3577LogPapp, cm/s
Rat Acute Toxicity2.3737LD50, mol/kg
Fish Toxicity1.2264pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1411pIGC50, 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)