Pyka Alina, Babuśka Magdalena, Zachariasz Magdalena
Silesian Academy of Medicine, Faculty of Pharmacy, Department of Analytical Chemistry, Sosnowiec, Poland.
Acta Pol Pharm. 2006 May-Jun;63(3):159-67.
Hundred ninety three drugs of different pharmacological activity were studied. Lipophilicity of a drug is one of the parameters, which influence its biological activity. The n-octanol-water partition coefficients were calculated for these compounds by use of different theoretical procedures (AlogPs, IAlogP, miLogP, ClogP, logP(Kowwin), and xlogP). Particular theoretical partition coefficients were compared with experimental n-octanol-water partition coefficients (logP(exp)) for all studied drugs. It was shown that experimental partition coefficients correlate the best with theoretical partition coefficients calculated by use of logP(Kowwin) and AlogPs methods. It was shown that it exists the possibility of the prediction of experimental n-octanol-water partition coefficients on the basis of logP(Kowwin), AlogPs, and ClogP for fifteen drugs (adrenalin, clobazam, 5,5-dimethylbarbituric acid, ethyl nicotinate, fluphenazine, ibuprofen, methyllorazepam, pimozide, prednisolone, promethazine, spironolactone, surital, theophylline, triamterene, and trimethoprim).
对193种具有不同药理活性的药物进行了研究。药物的亲脂性是影响其生物活性的参数之一。通过使用不同的理论程序（AlogPs、IAlogP、miLogP、ClogP、logP(Kowwin)和xlogP）计算这些化合物的正辛醇-水分配系数。将特定的理论分配系数与所有研究药物的实验正辛醇-水分配系数（logP(exp)）进行比较。结果表明，实验分配系数与使用logP(Kowwin)和AlogPs方法计算的理论分配系数相关性最佳。结果表明，基于logP(Kowwin)、AlogPs和ClogP，有15种药物（肾上腺素、氯巴占、5,5-二甲基巴比妥酸、烟酸乙酯、氟奋乃静、布洛芬、甲基劳拉西泮、匹莫齐特、泼尼松龙、异丙嗪、螺内酯、速可眠、茶碱、氨苯蝶啶和甲氧苄啶）存在预测实验正辛醇-水分配系数的可能性。
