The aqueous solubility of compounds is one of the most important factors in determining their biological activity. The solubility is particularly relevant to pharmacokinetic properties (ADMET). Thus, a prediction of compounds solubility is desirable to assess the concentrations that the drug will achieve in the target area, to establish the therapeutic level and to prevent toxicity. During the search for new antiarrhythmic agents among phenylpiperazine derivatives of phenytoin, it has been observed a significant influence of the compounds solubility on their pharmacological properties [1]. Furthermore, the aqueous solubility has determined a way of compounds administration during tests in vivo. Low soluble compounds can be tested only after i.p. administration, that needs much more amount of compounds and longer time of observation than that of i.v. administration. The results of previous investigations [1] prompted us to search for accurate methods to determine aqueous solubility among the phenylpiperazine phenytoin derivatives. On this way, some selected compounds were examined on their aqueous solubility using different methods. The aqueous solubility was predicted in silico using computer programs: MMProPlus, Chem3D, ACD/LogD Solubility Suite, Ched/Slippper as well as basing on semi-empirical methods (Yalkowsky's equations [2, 3]). To solve the semi-empirical equations, lipophilicity values of the compounds were needed. Thus, octanol-water partition coefficients of the compounds were evaluated using experimental shake-flask method. Furthermore, an experimental method of aqueous solubility estimation among considered compounds was elaborated. Based on Yalkowsky's equations and experimental results, a new semi-empirical equation for the solubility prediction of the compounds studied was found. Results of theoretical, semi-empirical and experimental methods were compared to find an optimal method for solubility prediction among considered compounds. [1]. Dyląg, T.; Zygmunt, M.; Maciąg, D.; Handzlik, J.; Bednarski, M.; Filipek, B.; Kieć-Kononowicz, K. Eur. J. Med. Chem. 2004, 39, 1013; [2]. Pinal, R.; Yalkowsky, S.H. J. Pharm. Sci., 1988, 77, 518; [3]. Jorgensen, W.L.; Duffy, E.M. Adv. Drug Deliv. Rev., 2002, 54, 355.

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1. TRIAZINO AND TRIAZEPINO[4,3-f]PURINE- DIONES AS A₁ AND A_2A ADENOSINE RECEPTOR LIGANDS
2. DETERMIANTION OF LIPOPHILICITY OF THE IMIDAZO-, PYRIMIDO-, AND DIAZEPINOPURINEDIONS - ADENOSINE RECEPTORS LIGANDS
3. HISTAMINE H₃ RECEPTOR ACTIVITY OF 4-N-SUBSTITUTED PIPERAZINE-1-N-ALKYL ETHERS
4. BIOTRANSFORMATION OF PRAZIQUANTEL BY HUMAN CYTOCHROME P450 3A4 (CYP 3A4)
5. NONNATURAL D-AMINO ACIDS AS A BUILDING BLOCKS OF NEW PEPTIDOMIMETICS
6. LIPOPHILICITY OF ANTITUBERCULOTIC 5-ARYLIDENE DERIVATIVES OF (THIO)HYDANTOIN EVALUATED IN SILICO AND BY MEANS OF RP-TLC
7. THE COMPARATIVE STUDIES ON ADENOSINE RECEPTORS AFFINITY OF PYRIMIDO AND PYRAZINO PURINEDIONES
8. DESIGN AND SYNTHESIS OF HAPTEN TO GENERATE CATALYTIC ANTIBODIES THAT REDUCE PENTOXIFYLLINE
9. SYNTHESIS AND ANTICONVULSANT EVALUATION OF SOME N-ALKENYL / ALKINYL PHTHALIMIDE DERIVATIVES