Clenhexerol

Basic Info

FADB-China IDC0187
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameClenhexerol
Molecular Chinese Name-
2D StructureNo image
CAS Number78982-88-4
PubChem CID53639498
FormulaC14H22Cl2N2O
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(hexylamino)ethanol
InChI KeyOIJJTCCRNKYZHW-UHFFFAOYSA-N
InChIInChI=1S/C14H22Cl2N2O/c1-2-3-4-5-6-18-9-13(19)10-7-11(15)14(17)12(16)8-10/h7-8,13,18-19H,2-6,9,17H2,1H3
Canonical SMILES

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

Isomeric SMILES

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

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            78982-88-4
        
            DTXSID20705585
        
            Clenhexerol, VETRANAL(TM), analytical standard
        
            1-(4-Amino-3,5-dichlorophenyl)-2-(hexylamino)ethan-1-ol
        
            1-(4-Amino-3,5-dichloro-phenyl)-2-hexylaminoethanol
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:58

Properties

Property NameProperty Value
Molecular Weight305.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Complexity232
Monoisotopic Mass304.1109187
Exact Mass304.1109187
XLogP3.5
Formal Charge0
Heavy Atom Count19
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+0.8249
Human Intestinal AbsorptionHIA+0.9865
Caco-2 PermeabilityCaco2+0.5427
P-glycoprotein SubstrateSubstrate0.7850
P-glycoprotein InhibitorNon-inhibitor0.8718
Non-inhibitor0.8908
Renal Organic Cation TransporterNon-inhibitor0.7656
Distribution
Subcellular localizationLysosome0.5406
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8298
CYP450 2D6 SubstrateNon-substrate0.6484
CYP450 3A4 SubstrateNon-substrate0.6365
CYP450 1A2 InhibitorInhibitor0.6661
CYP450 2C9 InhibitorNon-inhibitor0.8409
CYP450 2D6 InhibitorNon-inhibitor0.5149
CYP450 2C19 InhibitorNon-inhibitor0.7028
CYP450 3A4 InhibitorNon-inhibitor0.9032
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8421
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5497
Inhibitor0.6058
AMES ToxicityNon AMES toxic0.6725
CarcinogensNon-carcinogens0.7742
Fish ToxicityHigh FHMT0.9447
Tetrahymena Pyriformis ToxicityHigh TPT0.9967
Honey Bee ToxicityLow HBT0.8739
BiodegradationNot ready biodegradable0.9715
Acute Oral ToxicityIII0.5630
Carcinogenicity (Three-class)Non-required0.6078

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0096LogS
Caco-2 Permeability1.0905LogPapp, cm/s
Rat Acute Toxicity2.4623LD50, mol/kg
Fish Toxicity0.9525pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4436pIGC50, 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

Clenbuterol		 

DrugBank, CAC Veterinary Drug, National Health Commission of the People's Republic of China, OpenFoodTox, ToxCast & Tox21 Chemicals

Link


No Image

Clenbuterol Hydrochloride		 

National Health Commission of the People's Republic of China

Link


No Image

Clenproperol		 

FRCD

Link

References

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