Norephedrine

Basic Info

FADB-China IDC0501
Substance NameStimulants
Substance Chinese Name兴奋剂
Molecular NameNorephedrine
Molecular Chinese Name去甲麻黄碱
2D StructureNo image
CAS NumberNone
PubChem CID26934
FormulaC9H13NO
IUPAC Name(1S,2R)-2-amino-1-phenylpropan-1-ol
InChI KeyDLNKOYKMWOXYQA-VXNVDRBHSA-N
InChIInChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1
Canonical SMILES

CC(C(C1=CC=CC=C1)O)N

Isomeric SMILES

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

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Norephedrine
        
            Phenylpropanolamine
        
            Rhindecon
        
            Dl-Norephedrine
        
            Dexatrim
        
            Propagest
        
            Mucron
        
            D-Norephedrine
        
            Propadrine
        
            (+)-Norephedrine
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight151.21
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Complexity110
Monoisotopic Mass151.09971404
Exact Mass151.09971404
XLogP0.8
Formal Charge0
Heavy Atom Count11
Defined Atom Stereocenter Count2
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+0.5843
Human Intestinal AbsorptionHIA+0.9871
Caco-2 PermeabilityCaco2+0.7568
P-glycoprotein SubstrateNon-substrate0.7276
P-glycoprotein InhibitorNon-inhibitor0.9849
Non-inhibitor0.9917
Renal Organic Cation TransporterNon-inhibitor0.9113
Distribution
Subcellular localizationLysosome0.7779
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8077
CYP450 2D6 SubstrateNon-substrate0.8418
CYP450 3A4 SubstrateNon-substrate0.8063
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.9261
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9096
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9446
Non-inhibitor0.9370
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.6929
Fish ToxicityLow FHMT0.6482
Tetrahymena Pyriformis ToxicityHigh TPT0.7733
Honey Bee ToxicityLow HBT0.5715
BiodegradationNot ready biodegradable0.6917
Acute Oral ToxicityIII0.8360
Carcinogenicity (Three-class)Non-required0.6955

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3260LogS
Caco-2 Permeability0.8547LogPapp, cm/s
Rat Acute Toxicity2.0244LD50, mol/kg
Fish Toxicity3.0332pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3589pIGC50, ug/L

Related Foods

FADB-China ID F0142
Food Image No Pictures
Food Name Plant food supplements
Food Chinese Name 植物食品补充剂
Food Type Processed food
References Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review

References

TitleDOI/PubMed/ISSN
Validated quantification method for five ephedrines in dietary supplements using LC-MS/MS: Application to 503 cases. 27846433
Rapid on-site detection of ephedrine and its analogues used as adulterants in slimming dietary supplements by TLC-SERS. 25542571
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review