Tulobuterol

Basic Info

FADB-China IDC0198
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameTulobuterol
Molecular Chinese Name妥布特罗
2D StructureNo image
CAS Number41570-61-0
PubChem CID5606
FormulaC12H18ClNO
IUPAC Name2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
InChI KeyYREYLAVBNPACJM-UHFFFAOYSA-N
InChIInChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3
Canonical SMILES

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

Isomeric SMILES

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

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Tulobuterol
        
            41570-61-0
        
            2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol
        
            Tulobuterolum [INN-Latin]
        
            2-tert-Butylamino-1-(2-chlorphenyl)ethanol
        
            YREYLAVBNPACJM-UHFFFAOYSA-N
        
            HN 078
        
            Alpha-((tert-Butylamino)methyl)-o-chlorobenzyl alcohol
        
            AK139994
        
            Hokunalin (TN)
Data UploaderMinQing Cai
Update DateAug 02, 2019 13:23

Properties

Property NameProperty Value
Molecular Weight227.73
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Complexity191
Monoisotopic Mass227.1076919
Exact Mass227.1076919
XLogP2.3
Formal Charge0
Heavy Atom Count15
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+0.9081
Human Intestinal AbsorptionHIA+0.9870
Caco-2 PermeabilityCaco2+0.6103
P-glycoprotein SubstrateSubstrate0.5581
P-glycoprotein InhibitorNon-inhibitor0.8382
Non-inhibitor0.9579
Renal Organic Cation TransporterNon-inhibitor0.8683
Distribution
Subcellular localizationMitochondria0.6800
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7774
CYP450 2D6 SubstrateNon-substrate0.6028
CYP450 3A4 SubstrateNon-substrate0.5409
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.6297
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5105
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9465
Non-inhibitor0.7549
AMES ToxicityNon AMES toxic0.9229
CarcinogensNon-carcinogens0.6967
Fish ToxicityHigh FHMT0.9032
Tetrahymena Pyriformis ToxicityHigh TPT0.9954
Honey Bee ToxicityLow HBT0.6244
BiodegradationNot ready biodegradable0.9972
Acute Oral ToxicityIII0.5373
Carcinogenicity (Three-class)Non-required0.6228

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6943LogS
Caco-2 Permeability1.1950LogPapp, cm/s
Rat Acute Toxicity2.8124LD50, mol/kg
Fish Toxicity1.2157pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5686pIGC50, 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 hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

Clorprenaline		 

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

Link


No Image

Clorprenaline hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

Clorprenaline		 

, 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)