Brombuterol

Basic Info

FADB-China IDC0195
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameBrombuterol
Molecular Chinese Name溴布特罗
2D StructureNo image
CAS Number41937-02-4
PubChem CID3084849
FormulaC12H18Br2N2O
IUPAC Name1-(4-amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol
InChI KeyPLFUBWPEUSILSL-UHFFFAOYSA-N
InChIInChI=1S/C12H18Br2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
Canonical SMILES

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

Isomeric SMILES

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

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Brombuterol
        
            41937-02-4
        
            Bromobuterol
        
            AC1MJ3D4
        
            Oprea1_705029
        
            SCHEMBL10614285
        
            AKOS015888358
        
            I01-10345
        
            1-(4-Amino-3,5-dibromo-phenyl)-2-tert-butylamino-ethanol
        
            1-(4-amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol
Data UploaderMinQing Cai
Update DateAug 02, 2019 13:22

Properties

Property NameProperty Value
Molecular Weight366.09
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Complexity233
Monoisotopic Mass363.97859
Exact Mass365.97654
XLogP2.3
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+0.8241
Human Intestinal AbsorptionHIA+0.9274
Caco-2 PermeabilityCaco2+0.5154
P-glycoprotein SubstrateSubstrate0.5713
P-glycoprotein InhibitorNon-inhibitor0.8478
Non-inhibitor0.9445
Renal Organic Cation TransporterNon-inhibitor0.9041
Distribution
Subcellular localizationMitochondria0.5435
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8451
CYP450 2D6 SubstrateNon-substrate0.6953
CYP450 3A4 SubstrateNon-substrate0.6210
CYP450 1A2 InhibitorNon-inhibitor0.8433
CYP450 2C9 InhibitorNon-inhibitor0.8261
CYP450 2D6 InhibitorNon-inhibitor0.8861
CYP450 2C19 InhibitorNon-inhibitor0.8753
CYP450 3A4 InhibitorNon-inhibitor0.8822
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5534
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9807
Non-inhibitor0.8349
AMES ToxicityNon AMES toxic0.8725
CarcinogensNon-carcinogens0.5823
Fish ToxicityHigh FHMT0.8689
Tetrahymena Pyriformis ToxicityHigh TPT0.9973
Honey Bee ToxicityLow HBT0.7587
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6017
Carcinogenicity (Three-class)Non-required0.5282

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8562LogS
Caco-2 Permeability0.9745LogPapp, cm/s
Rat Acute Toxicity2.5583LD50, mol/kg
Fish Toxicity1.3789pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6981pIGC50, 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)