Orciprenaline

Basic Info

FADB-China IDC0141
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameOrciprenaline
Molecular Chinese Name奥西那林
2D StructureNo image
CAS Number586-06-1
PubChem CID4086
FormulaC11H17NO3
IUPAC Name5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
InChI KeyLMOINURANNBYCM-UHFFFAOYSA-N
InChIInChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3
Canonical SMILES

CC(C)NCC(C1=CC(=CC(=C1)O)O)O

Isomeric SMILES

CC(C)NCC(C1=CC(=CC(=C1)O)O)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Metaproterenol
        
            586-06-1
        
            Alupent
        
            Orciprenalinum
        
            Orciprenalina
        
            Orciprenalina [INN-Spanish]
        
            Metaproterenol polistirex
        
            Metaprel
        
            ORCIPRENALINE
        
            Orciprenalinum [INN-Latin]
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:16

Properties

Property NameProperty Value
Molecular Weight211.26
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Complexity177
Monoisotopic Mass211.12084341
Exact Mass211.12084341
XLogP0.7
Formal Charge0
Heavy Atom Count15
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-0.9510
Human Intestinal AbsorptionHIA+0.9910
Caco-2 PermeabilityCaco2-0.8957
P-glycoprotein SubstrateSubstrate0.5665
P-glycoprotein InhibitorNon-inhibitor0.9348
Non-inhibitor0.9756
Renal Organic Cation TransporterNon-inhibitor0.8917
Distribution
Subcellular localizationMitochondria0.6451
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7750
CYP450 2D6 SubstrateNon-substrate0.7495
CYP450 3A4 SubstrateNon-substrate0.7040
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9371
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9190
CYP450 3A4 InhibitorNon-inhibitor0.8943
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9496
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9169
Non-inhibitor0.9269
AMES ToxicityNon AMES toxic0.9226
CarcinogensNon-carcinogens0.8864
Fish ToxicityHigh FHMT0.7252
Tetrahymena Pyriformis ToxicityHigh TPT0.8700
Honey Bee ToxicityHigh HBT0.5443
BiodegradationNot ready biodegradable0.8428
Acute Oral ToxicityIII0.8218
Carcinogenicity (Three-class)Non-required0.5861

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5478LogS
Caco-2 Permeability-0.0574LogPapp, cm/s
Rat Acute Toxicity1.8283LD50, mol/kg
Fish Toxicity1.6602pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5029pIGC50, 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

Fenoterol		 

DrugBank,

Link


No Image

Fenoterol hydrobromide		 

ToxCast & Tox21 Chemicals

Link

References

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