Bambuterol

Basic Info

FADB-China IDC0166
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameBambuterol
Molecular Chinese Name班布特罗
2D StructureNo image
CAS Number81732-65-2
PubChem CID54766
FormulaC18H29N3O5
IUPAC Name[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate
InChI KeyANZXOIAKUNOVQU-UHFFFAOYSA-N
InChIInChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3
Canonical SMILES

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

Isomeric SMILES

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

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Bambuterol
        
            81732-65-2
        
            Bambuterolum
        
            Bambec
        
            Bambuterolum [Latin]
        
            Oxeol
        
            C18H29N3O5
        
            CHEBI:553827
        
            5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)
        
            (+-)-5-(2-(tert-Butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:48

Properties

Property NameProperty Value
Molecular Weight367.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Complexity446
Monoisotopic Mass367.21072105
Exact Mass367.21072105
XLogP1.2
Formal Charge0
Heavy Atom Count26
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-0.7610
Human Intestinal AbsorptionHIA+0.8638
Caco-2 PermeabilityCaco2-0.6746
P-glycoprotein SubstrateSubstrate0.7076
P-glycoprotein InhibitorNon-inhibitor0.8708
Non-inhibitor0.8921
Renal Organic Cation TransporterNon-inhibitor0.9451
Distribution
Subcellular localizationMitochondria0.5928
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7745
CYP450 2D6 SubstrateNon-substrate0.8167
CYP450 3A4 SubstrateNon-substrate0.5157
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9155
CYP450 2D6 InhibitorInhibitor0.8689
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.9270
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9738
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9727
Non-inhibitor0.9370
AMES ToxicityNon AMES toxic0.7909
CarcinogensNon-carcinogens0.7620
Fish ToxicityHigh FHMT0.9342
Tetrahymena Pyriformis ToxicityHigh TPT0.9553
Honey Bee ToxicityLow HBT0.5169
BiodegradationNot ready biodegradable0.9963
Acute Oral ToxicityIII0.6060
Carcinogenicity (Three-class)Non-required0.6401

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4162LogS
Caco-2 Permeability0.0658LogPapp, cm/s
Rat Acute Toxicity2.5730LD50, mol/kg
Fish Toxicity0.9571pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1065pIGC50, 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

Bambuterol hydrochloride		 

ToxCast & Tox21 Chemicals

Link

References

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