Propranolol（Propanalol）

Basic Info

FADB-China IDC0207
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NamePropranolol（Propanalol）
Molecular Chinese Name普萘洛尔
2D StructureNo image
CAS Number525-66-6
PubChem CID4946
FormulaC16H21NO2
IUPAC Name1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
InChI KeyAQHHHDLHHXJYJD-UHFFFAOYSA-N
InChIInChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
Canonical SMILES

CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O

Isomeric SMILES

CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Propranolol
        
            Propanolol
        
            Avlocardyl
        
            Dociton
        
            Anapriline
        
            Betalong
        
            Euprovasin
        
            Propanalol
        
            525-66-6
        
            Beta-Propranolol
Data UploaderMinQing Cai
Update DateAug 02, 2019 13:25

Properties

Property NameProperty Value
Molecular Weight259.34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Complexity257
Monoisotopic Mass259.15722892
Exact Mass259.15722892
XLogP3
Formal Charge0
Heavy Atom Count19
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-0.9031
Human Intestinal AbsorptionHIA+0.9944
Caco-2 PermeabilityCaco2+0.6942
P-glycoprotein SubstrateSubstrate0.7079
P-glycoprotein InhibitorInhibitor0.5588
Non-inhibitor0.8383
Renal Organic Cation TransporterNon-inhibitor0.8177
Distribution
Subcellular localizationMitochondria0.5573
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7898
CYP450 2D6 SubstrateSubstrate0.8918
CYP450 3A4 SubstrateNon-substrate0.6463
CYP450 1A2 InhibitorInhibitor0.9106
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.9240
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8487
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9185
Inhibitor0.7092
AMES ToxicityNon AMES toxic0.9392
CarcinogensNon-carcinogens0.9097
Fish ToxicityHigh FHMT0.9767
Tetrahymena Pyriformis ToxicityHigh TPT0.9589
Honey Bee ToxicityHigh HBT0.5848
BiodegradationNot ready biodegradable0.9871
Acute Oral ToxicityIII0.7956
Carcinogenicity (Three-class)Non-required0.7002

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0693LogS
Caco-2 Permeability0.9512LogPapp, cm/s
Rat Acute Toxicity2.5625LD50, mol/kg
Fish Toxicity1.4940pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1395pIGC50, 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

Propranolol hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

Pranolium chloride		 

ToxCast & Tox21 Chemicals

Link

References

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