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首页> 外文期刊>Combinatorial Chemistry & High Throughput Screening >Simultaneous Determination of LogD, LogP, and pKa of Drugs by Using a Reverse Phase HPLC Coupled with a 96-Well Plate Auto Injector
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Simultaneous Determination of LogD, LogP, and pKa of Drugs by Using a Reverse Phase HPLC Coupled with a 96-Well Plate Auto Injector

机译：反相HPLC结合96孔板自动进样器同时测定药物的LogD，LogP和pKa

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摘要

For years, the physicochemical properties of drug candidates have been used to predict their in vivo pharmacokinetic behaviors. Several theories and empirical correlations have been established by various researchers with the overall goal of expediting the drug candidate selection process, with greater confidence and faster turnaround. This study describes a 96-well reverse phase HPLC method, simultaneously determining LogD, LogP, and pKa values of drugs in a throughput mode. The LogD and LogP values of each compound were determined, based on the octanol-aqueous partitioning behavior of the charged and non-charged species under different pH values. The pKa value was determined by using the Polynomial fit between LogP and LogD and the equation LogD (pKa) ≉ LogP – 0.301. The advantages of this method are: low sample consumption, suitability for low solubility compounds, less restriction on compound purity, potential for higher throughput, precise data, and multiple determinations in one assay.
机译：多年来，候选药物的物理化学特性已被用于预测其体内药代动力学行为。各种研究人员已经建立了几种理论和经验相关性，其总体目标是加快候选药物的选择过程，并具有更大的置信度和更快的周转时间。这项研究描述了一种96孔反相HPLC方法，该方法以通量模式同时测定药物的LogD，LogP和pKa值。根据不同pH值下带电和不带电物质的辛醇-水分配行为，确定每种化合物的LogD和LogP值。通过使用LogP和LogD之间的多项式拟合以及方程LogD（pKa）≉LogP – 0.301来确定pKa值。该方法的优点是：样品消耗低，对低溶解度化合物的适用性，对化合物纯度的限制较少，具有更高通量的潜力，精确的数据以及一次测定中的多次测定。

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