Clorprenaline

Basic Info

FADB-China IDC0199
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameClorprenaline
Molecular Chinese Name氯丙那林
2D StructureNo image
CAS Number3811-25-4
PubChem CID2810
FormulaC11H16ClNO
IUPAC Name1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol
InChI KeySSMSBSWKLKKXGG-UHFFFAOYSA-N
InChIInChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3
Canonical SMILES

CC(C)NCC(C1=CC=CC=C1Cl)O

Isomeric SMILES

CC(C)NCC(C1=CC=CC=C1Cl)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            CLORPRENALINE
        
            3811-25-4
        
            Clorprenalina
        
            1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol
        
            Clorprenalinum
        
            Isoprophenamin
        
            1-(2-Chlorophenyl)-2-(isopropylamino)ethanol
        
            NCGC00167538-01
        
            Isoprofenamine
        
            Benzenemethanol, 2-chloro-.alpha.-[[(1-methylethyl)amino]methyl]-
Data UploaderMinQing Cai
Update DateAug 02, 2019 13:23

Properties

Property NameProperty Value
Molecular Weight213.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Complexity163
Monoisotopic Mass213.0920418
Exact Mass213.0920418
XLogP2.1
Formal Charge0
Heavy Atom Count14
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+0.8756
Human Intestinal AbsorptionHIA+0.9910
Caco-2 PermeabilityCaco2+0.6516
P-glycoprotein SubstrateNon-substrate0.5108
P-glycoprotein InhibitorNon-inhibitor0.8869
Non-inhibitor0.9760
Renal Organic Cation TransporterNon-inhibitor0.8448
Distribution
Subcellular localizationMitochondria0.6801
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7848
CYP450 2D6 SubstrateNon-substrate0.6253
CYP450 3A4 SubstrateNon-substrate0.6302
CYP450 1A2 InhibitorNon-inhibitor0.5000
CYP450 2C9 InhibitorNon-inhibitor0.9094
CYP450 2D6 InhibitorNon-inhibitor0.5128
CYP450 2C19 InhibitorNon-inhibitor0.8440
CYP450 3A4 InhibitorNon-inhibitor0.8737
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7319
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9024
Non-inhibitor0.7292
AMES ToxicityNon AMES toxic0.8842
CarcinogensNon-carcinogens0.7367
Fish ToxicityHigh FHMT0.9404
Tetrahymena Pyriformis ToxicityHigh TPT0.9936
Honey Bee ToxicityLow HBT0.6798
BiodegradationNot ready biodegradable0.9740
Acute Oral ToxicityIII0.6754
Carcinogenicity (Three-class)Non-required0.7261

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4022LogS
Caco-2 Permeability1.2110LogPapp, cm/s
Rat Acute Toxicity2.7064LD50, mol/kg
Fish Toxicity1.4099pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5559pIGC50, 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

Tulobuterol		 

, National Health Commission of the People's Republic of China

Link

References

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