Paroxetine

Basic Info

FADB-China IDC0551
Substance NameAntidepressant
Substance Chinese Name抗抑郁剂
Molecular NameParoxetine
Molecular Chinese Name帕罗西汀
2D StructureNo image
CAS Number61869-08-7
PubChem CID43815
FormulaC19H20FNO3
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
InChI KeyAHOUBRCZNHFOSL-YOEHRIQHSA-N
InChIInChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
Canonical SMILES

C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Paroxetine
        
            61869-08-7
        
            Paxil
        
            Seroxat
        
            Paxetil
        
            Frosinor
        
            Paroxetina
        
            Paroxetinum
        
            Casbol
        
            Paxil CR
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight329.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Complexity402
Monoisotopic Mass329.14272167
Exact Mass329.14272167
XLogP3.5
Formal Charge0
Heavy Atom Count24
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+0.9869
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5195
P-glycoprotein SubstrateSubstrate0.6555
P-glycoprotein InhibitorInhibitor0.8564
Inhibitor0.6771
Renal Organic Cation TransporterInhibitor0.5222
Distribution
Subcellular localizationLysosome0.4829
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9265
CYP450 2D6 SubstrateSubstrate0.8918
CYP450 3A4 SubstrateNon-substrate0.6004
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorInhibitor0.8948
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorInhibitor0.8298
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8649
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5554
Non-inhibitor0.5879
AMES ToxicityNon AMES toxic0.6722
CarcinogensNon-carcinogens0.9046
Fish ToxicityHigh FHMT0.9889
Tetrahymena Pyriformis ToxicityHigh TPT0.9803
Honey Bee ToxicityLow HBT0.5988
BiodegradationNot ready biodegradable0.9950
Acute Oral ToxicityIII0.5586
Carcinogenicity (Three-class)Non-required0.6188

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3848LogS
Caco-2 Permeability1.1413LogPapp, cm/s
Rat Acute Toxicity2.8239LD50, mol/kg
Fish Toxicity1.2485pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6249pIGC50, 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

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

(3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit)		 

FRCD

Link

References

TitleDOI/PubMed/ISSN
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review