Terbutaline

Basic Info

FADB-China IDC0139
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameTerbutaline
Molecular Chinese Name特布他林
2D StructureNo image
CAS Number23031-25-6
PubChem CID5403
FormulaC12H19NO3
IUPAC Name5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
InChI KeyXWTYSIMOBUGWOL-UHFFFAOYSA-N
InChIInChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
Canonical SMILES

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

Isomeric SMILES

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

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Terbutaline
        
            Terbutalin
        
            23031-25-6
        
            Brican
        
            Bricanyl
        
            Bricaril
        
            Brethaire
        
            Terbutalinum
        
            Bricar
        
            Brethine
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:15

Properties

Property NameProperty Value
Molecular Weight225.28
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Complexity205
Monoisotopic Mass225.13649348
Exact Mass225.13649348
XLogP0.9
Formal Charge0
Heavy Atom Count16
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-0.9355
Human Intestinal AbsorptionHIA+0.9870
Caco-2 PermeabilityCaco2-0.8404
P-glycoprotein SubstrateSubstrate0.6335
P-glycoprotein InhibitorNon-inhibitor0.8954
Non-inhibitor0.9672
Renal Organic Cation TransporterNon-inhibitor0.9067
Distribution
Subcellular localizationMitochondria0.6157
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7678
CYP450 2D6 SubstrateNon-substrate0.7922
CYP450 3A4 SubstrateNon-substrate0.6291
CYP450 1A2 InhibitorNon-inhibitor0.9516
CYP450 2C9 InhibitorNon-inhibitor0.9303
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.9115
CYP450 3A4 InhibitorNon-inhibitor0.8766
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9117
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9548
Non-inhibitor0.9467
AMES ToxicityNon AMES toxic0.9119
CarcinogensNon-carcinogens0.8484
Fish ToxicityHigh FHMT0.6100
Tetrahymena Pyriformis ToxicityHigh TPT0.9334
Honey Bee ToxicityHigh HBT0.6048
BiodegradationNot ready biodegradable0.9808
Acute Oral ToxicityIII0.7600
Carcinogenicity (Three-class)Warning0.5383

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.8429LogS
Caco-2 Permeability0.0012LogPapp, cm/s
Rat Acute Toxicity2.1080LD50, mol/kg
Fish Toxicity1.6755pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2852pIGC50, 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

Phenylephrine		 

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

Link


No Image

Phenylephrine HCl		 

HPV EPA Chemicals, ToxCast & Tox21 Chemicals

Link


No Image

Etilefrine hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

Phenylephrine		 

DrugBank, , 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)