Mabuterol

Basic Info

FADB-China IDC0197
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameMabuterol
Molecular Chinese Name马布特罗
2D StructureNo image
CAS Number56341-08-3
PubChem CID3995
FormulaC13H18ClF3N2O
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
InChI KeyJSJCTEKTBOKRST-UHFFFAOYSA-N
InChIInChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
Canonical SMILES

CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O

Isomeric SMILES

CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Mabuterol
        
            56341-08-3
        
            Mabuterol [INN]
        
            AMBUTEROL
        
            PB 868Cl
        
            Mabuterolum [INN-Latin]
        
            C13H18ClF3N2O
        
            CCRIS 5288
        
            Mabuterol HCl
        
            1-(4-Amino-3-chloro-5-(trifluoromethyl)phenyl)-2-(tert-butylamino)ethanol
Data UploaderMinQing Cai
Update DateAug 02, 2019 13:23

Properties

Property NameProperty Value
Molecular Weight310.74
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Complexity320
Monoisotopic Mass310.1059754
Exact Mass310.1059754
XLogP2.5
Formal Charge0
Heavy Atom Count20
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+0.9078
Human Intestinal AbsorptionHIA+0.9912
Caco-2 PermeabilityCaco2+0.5183
P-glycoprotein SubstrateSubstrate0.5455
P-glycoprotein InhibitorNon-inhibitor0.8058
Non-inhibitor0.9526
Renal Organic Cation TransporterNon-inhibitor0.9150
Distribution
Subcellular localizationMitochondria0.6900
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8293
CYP450 2D6 SubstrateNon-substrate0.6922
CYP450 3A4 SubstrateNon-substrate0.5840
CYP450 1A2 InhibitorNon-inhibitor0.8601
CYP450 2C9 InhibitorNon-inhibitor0.8651
CYP450 2D6 InhibitorNon-inhibitor0.8998
CYP450 2C19 InhibitorNon-inhibitor0.8411
CYP450 3A4 InhibitorNon-inhibitor0.8252
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5087
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9354
Non-inhibitor0.8067
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.5355
Fish ToxicityHigh FHMT0.9270
Tetrahymena Pyriformis ToxicityHigh TPT0.9974
Honey Bee ToxicityLow HBT0.7389
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6687
Carcinogenicity (Three-class)Non-required0.5738

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2158LogS
Caco-2 Permeability1.0642LogPapp, cm/s
Rat Acute Toxicity2.6765LD50, mol/kg
Fish Toxicity1.2141pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4533pIGC50, 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)