Hydroxymethyl clenbuterol

Basic Info

FADB-China IDC0186
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameHydroxymethyl clenbuterol
Molecular Chinese Name羟甲基克仑特罗
2D StructureNo image
CAS Number38339-18-3
PubChem CID217252
FormulaC12H18Cl2N2O2
IUPAC Name2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-1-ol
InChI KeyBWURCANZQUYPLR-UHFFFAOYSA-N
InChIInChI=1S/C12H18Cl2N2O2/c1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h3-4,10,16-18H,5-6,15H2,1-2H3
Canonical SMILES

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

Isomeric SMILES

CC(C)(CO)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
        
            Hydroxymethylclenbuterol
        
            38339-18-3
        
            Hydroxymethyl clenbuterol
        
            BRN 2854376
        
            Benzenemethanol, 4-amino-3,5-dichloro-alpha-(((2-hydroxy-1,1-dimethylethyl)amino)methyl)-
        
            2-[[2-(4-amino-3,5-dichloro-phenyl)-2-hydroxy-ethyl]amino]-2-methyl-propan-1-ol
        
            2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-1-ol
        
            2-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}-2-methylpropan-1-ol
        
            HMCBT
        
            4-Amino-3,5-dichloro-alpha-(((2-hydroxy-1,1-dimethylethyl)amino)methyl)benzenemethanol
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:55

Properties

Property NameProperty Value
Molecular Weight293.19
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Complexity255
Monoisotopic Mass292.0745332
Exact Mass292.0745332
XLogP1.1
Formal Charge0
Heavy Atom Count18
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+0.7729
Human Intestinal AbsorptionHIA+0.9414
Caco-2 PermeabilityCaco2-0.5094
P-glycoprotein SubstrateSubstrate0.7323
P-glycoprotein InhibitorNon-inhibitor0.9276
Non-inhibitor0.9825
Renal Organic Cation TransporterNon-inhibitor0.8440
Distribution
Subcellular localizationMitochondria0.5232
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8186
CYP450 2D6 SubstrateNon-substrate0.6951
CYP450 3A4 SubstrateNon-substrate0.6010
CYP450 1A2 InhibitorNon-inhibitor0.6452
CYP450 2C9 InhibitorNon-inhibitor0.8214
CYP450 2D6 InhibitorNon-inhibitor0.6399
CYP450 2C19 InhibitorNon-inhibitor0.7054
CYP450 3A4 InhibitorNon-inhibitor0.8775
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5819
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9589
Non-inhibitor0.6956
AMES ToxicityNon AMES toxic0.7994
CarcinogensNon-carcinogens0.5972
Fish ToxicityHigh FHMT0.8990
Tetrahymena Pyriformis ToxicityHigh TPT0.9715
Honey Bee ToxicityLow HBT0.8414
BiodegradationNot ready biodegradable0.9975
Acute Oral ToxicityIII0.5664
Carcinogenicity (Three-class)Non-required0.6577

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8443LogS
Caco-2 Permeability1.1500LogPapp, cm/s
Rat Acute Toxicity2.4708LD50, mol/kg
Fish Toxicity1.4818pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0620pIGC50, 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)