Salbutamon

Basic Info

FADB-China IDC0128
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameSalbutamon
Molecular Chinese Name沙丁胺醇杂质
2D StructureNo image
CAS Number156547-62-5
PubChem CID11601134
FormulaC13H19NO3
IUPAC Name2-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone
InChI KeyWHJAFZHZZCVHJI-UHFFFAOYSA-N
InChIInChI=1S/C13H19NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,14-16H,7-8H2,1-3H3
Canonical SMILES

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

Isomeric SMILES

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

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Salbutamon
        
            UNII-T0IO19163J
        
            156547-62-5
        
            T0IO19163J
        
            Albuterone
        
            Salbutamone
        
            Salbutamol sulfate impurity J [EP]
        
            Salbutamol Impurity J
        
            SCHEMBL6698305
        
            Salbutamol impurity J [EP]
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:12

Properties

Property NameProperty Value
Molecular Weight237.29
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Complexity260
Monoisotopic Mass237.13649348
Exact Mass237.13649348
XLogP1.3
Formal Charge0
Heavy Atom Count17
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.8866
Human Intestinal AbsorptionHIA+0.9938
Caco-2 PermeabilityCaco2-0.5784
P-glycoprotein SubstrateSubstrate0.6126
P-glycoprotein InhibitorNon-inhibitor0.8566
Non-inhibitor0.8922
Renal Organic Cation TransporterNon-inhibitor0.8464
Distribution
Subcellular localizationMitochondria0.8638
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7724
CYP450 2D6 SubstrateNon-substrate0.8792
CYP450 3A4 SubstrateNon-substrate0.6505
CYP450 1A2 InhibitorNon-inhibitor0.7917
CYP450 2C9 InhibitorNon-inhibitor0.8561
CYP450 2D6 InhibitorNon-inhibitor0.8790
CYP450 2C19 InhibitorNon-inhibitor0.8210
CYP450 3A4 InhibitorNon-inhibitor0.8414
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7493
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9726
Non-inhibitor0.9399
AMES ToxicityNon AMES toxic0.6267
CarcinogensNon-carcinogens0.8482
Fish ToxicityHigh FHMT0.5848
Tetrahymena Pyriformis ToxicityHigh TPT0.9168
Honey Bee ToxicityHigh HBT0.5383
BiodegradationNot ready biodegradable0.9713
Acute Oral ToxicityIII0.7437
Carcinogenicity (Three-class)Non-required0.4795

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.7853LogS
Caco-2 Permeability1.0513LogPapp, cm/s
Rat Acute Toxicity2.3911LD50, mol/kg
Fish Toxicity1.3893pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0557pIGC50, 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

Salbutamol		 

DrugBank, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals

Link

References

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