Norepinephrine

Basic Info

FADB-China IDC0135
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameNorepinephrine
Molecular Chinese Name去甲肾上腺素
2D StructureNo image
CAS Number51-41-2
PubChem CID439260
FormulaC8H11NO3
IUPAC Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
InChI KeySFLSHLFXELFNJZ-QMMMGPOBSA-N
InChIInChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
Canonical SMILES

C1=CC(=C(C=C1C(CN)O)O)O

Isomeric SMILES

C1=CC(=C(C=C1[C@H](CN)O)O)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Norepinephrine
        
            L-Noradrenaline
        
            Noradrenaline
        
            Arterenol
        
            51-41-2
        
            Levophed
        
            L-Norepinephrine
        
            (-)-Norepinephrine
        
            L-arterenol
        
            Levarterenol
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:14

Properties

Property NameProperty Value
Molecular Weight169.18
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Complexity142
Monoisotopic Mass169.07389322
Exact Mass169.07389322
XLogP-1.2
Formal Charge0
Heavy Atom Count12
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.9762
Human Intestinal AbsorptionHIA+0.9837
Caco-2 PermeabilityCaco2-0.7985
P-glycoprotein SubstrateNon-substrate0.6046
P-glycoprotein InhibitorNon-inhibitor0.9441
Non-inhibitor0.9285
Renal Organic Cation TransporterNon-inhibitor0.9004
Distribution
Subcellular localizationMitochondria0.5805
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8702
CYP450 2D6 SubstrateNon-substrate0.8667
CYP450 3A4 SubstrateNon-substrate0.7986
CYP450 1A2 InhibitorNon-inhibitor0.9135
CYP450 2C9 InhibitorNon-inhibitor0.9675
CYP450 2D6 InhibitorNon-inhibitor0.9798
CYP450 2C19 InhibitorNon-inhibitor0.9446
CYP450 3A4 InhibitorNon-inhibitor0.9209
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8839
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9028
Non-inhibitor0.7864
AMES ToxicityNon AMES toxic0.5053
CarcinogensNon-carcinogens0.8942
Fish ToxicityLow FHMT0.7140
Tetrahymena Pyriformis ToxicityLow TPT0.6945
Honey Bee ToxicityLow HBT0.5655
BiodegradationReady biodegradable0.5401
Acute Oral ToxicityII0.4487
Carcinogenicity (Three-class)Non-required0.6152

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0087LogS
Caco-2 Permeability0.1527LogPapp, cm/s
Rat Acute Toxicity2.2298LD50, mol/kg
Fish Toxicity1.9143pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7358pIGC50, 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

Levonordefrin		 

DrugBank, , ToxCast & Tox21 Chemicals

Link


No Image

Methylnoradrenaline		 

DrugBank, , ToxCast & Tox21 Chemicals

Link


No Image

Dopamine		 

DrugBank, ToxinDB, T3DB, ToxCast & Tox21 Chemicals

Link


No Image

Octopamine		 

National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals

Link


No Image

Norfenefrine		 

FRCD

Link


No Image

Octopamine		 

National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals

Link

References

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