Alprenolol

Basic Info

FADB-China IDC0206
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameAlprenolol
Molecular Chinese Name阿普洛尔
2D StructureNo image
CAS Number13655-52-2
PubChem CID2119
FormulaC15H23NO2
IUPAC Name1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
InChI KeyPAZJSJFMUHDSTF-UHFFFAOYSA-N
InChIInChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
Canonical SMILES

CC(C)NCC(COC1=CC=CC=C1CC=C)O

Isomeric SMILES

CC(C)NCC(COC1=CC=CC=C1CC=C)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Alfeprol
        
            Alpheprol
        
            Alprenololum
        
            13655-52-2
        
            Alfeprol [Russian]
        
            Yobir
        
            Dl-Alprenolol
        
            Alprenolol [INN:BAN]
        
            Alprenolol
        
            Alprenololum [INN-Latin]
Data UploaderMinQing Cai
Update DateAug 02, 2019 13:25

Properties

Property NameProperty Value
Molecular Weight249.35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Complexity231
Monoisotopic Mass249.17287899
Exact Mass249.17287899
XLogP3.1
Formal Charge0
Heavy Atom Count18
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-0.9394
Human Intestinal AbsorptionHIA+0.9831
Caco-2 PermeabilityCaco2+0.8866
P-glycoprotein SubstrateSubstrate0.6064
P-glycoprotein InhibitorInhibitor0.5066
Non-inhibitor0.8382
Renal Organic Cation TransporterNon-inhibitor0.8305
Distribution
Subcellular localizationMitochondria0.8836
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8240
CYP450 2D6 SubstrateSubstrate0.8820
CYP450 3A4 SubstrateNon-substrate0.7469
CYP450 1A2 InhibitorInhibitor0.9106
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.8931
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8839
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8933
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8664
Non-inhibitor0.6946
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9106
Fish ToxicityHigh FHMT0.9976
Tetrahymena Pyriformis ToxicityHigh TPT0.9844
Honey Bee ToxicityHigh HBT0.5234
BiodegradationNot ready biodegradable0.9646
Acute Oral ToxicityIII0.7047
Carcinogenicity (Three-class)Non-required0.7445

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0797LogS
Caco-2 Permeability1.5244LogPapp, cm/s
Rat Acute Toxicity2.5069LD50, mol/kg
Fish Toxicity1.4320pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0199pIGC50, 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)