Clenpenterol

Basic Info

FADB-China IDC0188
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameClenpenterol
Molecular Chinese Name克仑潘特
2D StructureNo image
CAS Number38339-21-8
PubChem CID170033
FormulaC13H20Cl2N2O
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(2-methylbutan-2-ylamino)ethanol
InChI KeyQVBOTMGSBYXVJQ-UHFFFAOYSA-N
InChIInChI=1S/C13H20Cl2N2O/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-18H,4,7,16H2,1-3H3
Canonical SMILES

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

Isomeric SMILES

CCC(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
        
            BRN 2847584
        
            38339-21-8
        
            4-Amino-3,5-dichloro-alpha-(((1-dimethylpropyl)amino)methyl)benzenemethanol
        
            AC1Q3LZM
        
            1-(4-amino-3,5-dichlorophenyl)-2-[(2-methylbutan-2-yl)amino]ethanol
        
            AC1L54V0
        
            CTK1C4433
        
            LS-30604
        
            1-(4-amino-3,5-dichlorophenyl)-2-(2-methylbutan-2-ylamino)ethanol
        
            Benzenemethanol, 4-amino-3,5-dichloro-alpha-(((1,1-dimethylpropyl)amino)methyl)-
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:58

Properties

Property NameProperty Value
Molecular Weight291.21
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Complexity251
Monoisotopic Mass290.0952687
Exact Mass290.0952687
XLogP2.7
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+0.8420
Human Intestinal AbsorptionHIA+0.9854
Caco-2 PermeabilityCaco2+0.5054
P-glycoprotein SubstrateSubstrate0.7264
P-glycoprotein InhibitorNon-inhibitor0.8658
Non-inhibitor0.9590
Renal Organic Cation TransporterNon-inhibitor0.8993
Distribution
Subcellular localizationLysosome0.4686
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8462
CYP450 2D6 SubstrateNon-substrate0.6618
CYP450 3A4 SubstrateNon-substrate0.5273
CYP450 1A2 InhibitorNon-inhibitor0.7579
CYP450 2C9 InhibitorNon-inhibitor0.8418
CYP450 2D6 InhibitorNon-inhibitor0.7460
CYP450 2C19 InhibitorNon-inhibitor0.8082
CYP450 3A4 InhibitorNon-inhibitor0.7463
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6425
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9661
Non-inhibitor0.5872
AMES ToxicityNon AMES toxic0.8371
CarcinogensCarcinogens 0.5253
Fish ToxicityHigh FHMT0.9425
Tetrahymena Pyriformis ToxicityHigh TPT0.9981
Honey Bee ToxicityLow HBT0.8171
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5342
Carcinogenicity (Three-class)Non-required0.5884

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9388LogS
Caco-2 Permeability0.9080LogPapp, cm/s
Rat Acute Toxicity2.7261LD50, mol/kg
Fish Toxicity1.2300pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5023pIGC50, 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)