• Lily Andonova Medical University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, 2 Dunav Street, 1000 Sofia
  • Maya Georgieva Medical University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, 2 Dunav Street, 1000 Sofia
  • Alexander Zlatkov Medical University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, 2 Dunav Street, 1000 Sofia
Keywords: methylxanthine, piperazine, drug likeness, virtual toxicity


Aiming to obtain preliminary information on the toxicity, stability and pharmacokinetic behavior of a group of 12 methylxanthines, containing an arylpiperazine moiety at N1, we applied three virtual methods for prediction. The online hazard-screening tool-PBT profiler was used for toxicity evaluation. The pharmacokinetic behavior and drug like properties of the tested compounds were predicted by two online platforms: Molinspiration Cheminformatics and OSIRIS web-based server. The PBT-profiler tool determined, that the investigated compounds are soil persistent, do not bioaccumulate in the food chain and with the exception of the structures containing bulky bi-phenyl substituents all other molecules are of moderate toxicity. All tested compounds meet Lipinski’s Rule of Five border conditions and have high values for drug likeness and drug score, which makes them suitable for future optimizations.


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