Clenbuterol

Basic Info

FADB-China IDC0190
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameClenbuterol
Molecular Chinese Name克仑特罗
2D StructureNo image
CAS Number37148-27-9
PubChem CID2783
FormulaC12H18Cl2N2O
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
InChI KeySTJMRWALKKWQGH-UHFFFAOYSA-N
InChIInChI=1S/C12H18Cl2N2O/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)Cl)N)Cl)O

Isomeric SMILES

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

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Clenbuterol
        
            Planipart
        
            37148-27-9
        
            Clenbuterolum
        
            Clenbuterolum [INN-Latin]
        
            Monores
        
            NAB-365
        
            (+/-)-clenbuterol
        
            EINECS 253-366-0
        
            4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:58

Properties

Property NameProperty Value
Molecular Weight277.19
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Complexity233
Monoisotopic Mass276.0796186
Exact Mass276.0796186
XLogP2.2
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+0.8631
Human Intestinal AbsorptionHIA+0.9484
Caco-2 PermeabilityCaco2+0.5375
P-glycoprotein SubstrateSubstrate0.5588
P-glycoprotein InhibitorNon-inhibitor0.8863
Non-inhibitor0.9627
Renal Organic Cation TransporterNon-inhibitor0.9052
Distribution
Subcellular localizationMitochondria0.5945
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8142
CYP450 2D6 SubstrateNon-substrate0.6830
CYP450 3A4 SubstrateNon-substrate0.5835
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8310
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5428
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9704
Non-inhibitor0.8546
AMES ToxicityNon AMES toxic0.8858
CarcinogensNon-carcinogens0.5199
Fish ToxicityHigh FHMT0.8812
Tetrahymena Pyriformis ToxicityHigh TPT0.9934
Honey Bee ToxicityLow HBT0.7797
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6399
Carcinogenicity (Three-class)Non-required0.5674

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8515LogS
Caco-2 Permeability1.0475LogPapp, cm/s
Rat Acute Toxicity2.6024LD50, mol/kg
Fish Toxicity1.2343pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5077pIGC50, 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)