duloxetine

Ligand id: 202

Name: duloxetine

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 49.5
Molecular weight 297.12
XLogP 5.84
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Bymaster FP, Dreshfield-Ahmad LJ, Threlkeld PG, Shaw JL, Thompson L, Nelson DL, Hemrick-Luecke SK, Wong DT. (2001)
Comparative affinity of duloxetine and venlafaxine for serotonin and norepinephrine transporters in vitro and in vivo, human serotonin receptor subtypes, and other neuronal receptors.
Neuropsychopharmacology25: 871-880. [PMID:11750180]
2. Fish PV, Deur C, Gan X, Greene K, Hoople D, Mackenny M, Para KS, Reeves K, Ryckmans T, Stiff C et al.. (2008)
Design and synthesis of morpholine derivatives. SAR for dual serotonin & noradrenaline reuptake inhibition.
Bioorg. Med. Chem. Lett.18 (8): 2562-6. [PMID:18387300]
3. Pechulis AD, Beck JP, Curry MA, Wolf MA, Harms AE, Xi N, Opalka C, Sweet MP, Yang Z, Vellekoop AS et al.. (2012)
4-Phenyl tetrahydroisoquinolines as dual norepinephrine and dopamine reuptake inhibitors.
Bioorg. Med. Chem. Lett.22 (23): 7219-22. [PMID:23084899]