Procaterol

Basic Info

FADB-China IDC0178
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameProcaterol
Molecular Chinese Name丙卡特罗
2D StructureNo image
CAS Number72332-33-3
PubChem CID4916
FormulaC16H22N2O3
IUPAC Name8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one
InChI KeyFKNXQNWAXFXVNW-UHFFFAOYSA-N
InChIInChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)
Canonical SMILES

CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C

Isomeric SMILES

CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            PROCATEROL
        
            72332-33-3
        
            60443-17-6
        
            NSC308904
        
            Meptin
        
            Procaterolum [Latin]
        
            Procaterol [INN:BAN]
        
            OPC-2009
        
            Procaterolum [INN-Latin]
        
            Procaterolo [DCIT]
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:50

Properties

Property NameProperty Value
Molecular Weight290.36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Complexity397
Monoisotopic Mass290.16304258
Exact Mass290.16304258
XLogP1.5
Formal Charge0
Heavy Atom Count21
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.5966
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2-0.6522
P-glycoprotein SubstrateSubstrate0.7018
P-glycoprotein InhibitorNon-inhibitor0.8943
Non-inhibitor0.9204
Renal Organic Cation TransporterNon-inhibitor0.9311
Distribution
Subcellular localizationMitochondria0.7695
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8105
CYP450 2D6 SubstrateNon-substrate0.6879
CYP450 3A4 SubstrateSubstrate0.5942
CYP450 1A2 InhibitorNon-inhibitor0.5380
CYP450 2C9 InhibitorInhibitor0.8949
CYP450 2D6 InhibitorNon-inhibitor0.8986
CYP450 2C19 InhibitorInhibitor0.8774
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6783
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9921
Non-inhibitor0.6841
AMES ToxicityNon AMES toxic0.8558
CarcinogensNon-carcinogens0.9066
Fish ToxicityLow FHMT0.5673
Tetrahymena Pyriformis ToxicityHigh TPT0.9768
Honey Bee ToxicityLow HBT0.6380
BiodegradationNot ready biodegradable0.9889
Acute Oral ToxicityIII0.6358
Carcinogenicity (Three-class)Non-required0.6513

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5846LogS
Caco-2 Permeability0.4513LogPapp, cm/s
Rat Acute Toxicity2.4772LD50, mol/kg
Fish Toxicity1.6848pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2711pIGC50, 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)