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 5.83
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.
Neuropsychopharmacology, 25: 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]