Reproterol

Basic Info

FADB-China IDC0163
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameReproterol
Molecular Chinese Name瑞普特罗
2D StructureNo image
CAS Number54063-54-6
PubChem CID25654
FormulaC18H23N5O5
IUPAC Name7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
InChI KeyWVLAAKXASPCBGT-UHFFFAOYSA-N
InChIInChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3
Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Reproterol
        
            54063-54-6
        
            Reproterol [INN:BAN]
        
            Reproterolum [INN-Latin]
        
            EINECS 258-956-1
        
            D 1959
        
            BRN 0590567
        
            1,2,3,6-Tetrahydro-1,3-dimethyl-7-(3-((beta,3,5-trihydroxyphenethyl)amino)propyl)-2,6-purindion
        
            7-(3-((2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)theophylline
        
            7-(3-((beta,3,5-Trihydroxyphenethyl)amino)propyl)theophylline
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:39

Properties

Property NameProperty Value
Molecular Weight389.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Complexity569
Monoisotopic Mass389.16991886
Exact Mass389.16991886
XLogP-0.5
Formal Charge0
Heavy Atom Count28
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-0.9684
Human Intestinal AbsorptionHIA+0.9712
Caco-2 PermeabilityCaco2-0.7452
P-glycoprotein SubstrateSubstrate0.8645
P-glycoprotein InhibitorNon-inhibitor0.8539
Non-inhibitor0.9380
Renal Organic Cation TransporterNon-inhibitor0.7863
Distribution
Subcellular localizationMitochondria0.6413
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7521
CYP450 2D6 SubstrateNon-substrate0.7963
CYP450 3A4 SubstrateSubstrate0.6448
CYP450 1A2 InhibitorNon-inhibitor0.8228
CYP450 2C9 InhibitorNon-inhibitor0.9031
CYP450 2D6 InhibitorNon-inhibitor0.9393
CYP450 2C19 InhibitorNon-inhibitor0.9040
CYP450 3A4 InhibitorNon-inhibitor0.9604
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8844
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5476
Inhibitor0.7210
AMES ToxicityNon AMES toxic0.7788
CarcinogensNon-carcinogens0.8562
Fish ToxicityHigh FHMT0.6156
Tetrahymena Pyriformis ToxicityHigh TPT0.9509
Honey Bee ToxicityLow HBT0.7826
BiodegradationNot ready biodegradable0.8699
Acute Oral ToxicityIII0.5892
Carcinogenicity (Three-class)Non-required0.6632

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4602LogS
Caco-2 Permeability0.2435LogPapp, cm/s
Rat Acute Toxicity2.1221LD50, mol/kg
Fish Toxicity1.5861pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3770pIGC50, 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

Theodrenaline		 

FRCD

Link

References

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