PAROXETINE

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Synonyms
Status
Molecule Category Free-form
ATC N06AB05
UNII 41VRH5220H
EPA CompTox DTXSID3023425

Structure

InChI Key AHOUBRCZNHFOSL-YOEHRIQHSA-N
Smiles Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChI
InChI=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

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20FNO3
Molecular Weight 329.37
AlogP 3.33
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 39.72
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 96.5
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - - - 10-10
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase GRK family AGC protein kinase BARK subfamily
- 780 - - -
Enzyme Oxidoreductase
- 20 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 900 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 0.2-623 0.13-490 0.04-659.6 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 12.7-37.5
Transporter Electrochemical transporter
- 0.2-623 0.13-490 0.04-659.6 73-90
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 780 - - -
Homo sapiens
- 0.2-900 - 0.04-400 10-96.5
Oryctolagus cuniculus
- - - 0.31-769 -
Rattus norvegicus
- 0.28-623 - 0.53-0.53 -
Schistosoma mansoni
- 90 - - -
Staphylococcus aureus
- - - - 73-90

Cross References

Resources Reference
ChEBI 7936
ChEMBL CHEMBL490
DrugBank DB00715
DrugCentral 2068
FDA SRS 41VRH5220H
Human Metabolome Database HMDB0014853
Guide to Pharmacology 4790
KEGG C07415
PDB 8PR
PharmGKB PA450801
PubChem 43815
SureChEMBL SCHEMBL27799
ZINC ZINC000000527386
CONTENTS