Propafenone

Basic Info

FADB-China IDC0211
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NamePropafenone
Molecular Chinese Name普罗帕酮
2D StructureNo image
CAS Number54063-53-5
PubChem CID4932
FormulaC21H27NO3
IUPAC Name1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
InChI KeyJWHAUXFOSRPERK-UHFFFAOYSA-N
InChIInChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
Canonical SMILES

CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O

Isomeric SMILES

CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Propafenone
        
            54063-53-5
        
            Propafenona
        
            Propafenonum
        
            Propafenonum [INN-Latin]
        
            Propafenona [INN-Spanish]
        
            GNF-Pf-4594
        
            1-(2-(2-Hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone
        
            Rythmol
        
            Propafenone [INN:BAN]
Data UploaderMinQing Cai
Update DateAug 02, 2019 13:37

Properties

Property NameProperty Value
Molecular Weight341.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Complexity368
Monoisotopic Mass341.19909373
Exact Mass341.19909373
XLogP3.3
Formal Charge0
Heavy Atom Count25
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-0.9580
Human Intestinal AbsorptionHIA+0.9960
Caco-2 PermeabilityCaco2-0.5433
P-glycoprotein SubstrateSubstrate0.8548
P-glycoprotein InhibitorInhibitor0.8565
Inhibitor0.8740
Renal Organic Cation TransporterNon-inhibitor0.7204
Distribution
Subcellular localizationMitochondria0.8758
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7897
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateNon-substrate0.5499
CYP450 1A2 InhibitorInhibitor0.9106
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorInhibitor0.7066
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8931
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5383
Inhibitor0.8915
AMES ToxicityNon AMES toxic0.8446
CarcinogensNon-carcinogens0.8879
Fish ToxicityHigh FHMT0.9833
Tetrahymena Pyriformis ToxicityHigh TPT0.9957
Honey Bee ToxicityLow HBT0.6634
BiodegradationNot ready biodegradable0.8030
Acute Oral ToxicityIII0.7710
Carcinogenicity (Three-class)Non-required0.7009

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9908LogS
Caco-2 Permeability0.8984LogPapp, cm/s
Rat Acute Toxicity2.3795LD50, mol/kg
Fish Toxicity1.6430pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3790pIGC50, 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)

References

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