ACD/LogD
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Quickly and accurately
predict the octanol-water
distribution coefficient for compounds containing one or more ionizable groups.
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If a compound contains one or more ionizable groups, it may exist in solution as a mixture of different ionic forms. The composition of this mixture depends strongly on pH. Since logP is defined only for neutral species, how do you go about determining the partition coefficient for partially ionized mixtures?
In such cases, the effective partition coefficient for dissociative systems (referred to as the octanol-water distribution coefficient, D, and typically used in its logarithmic form, logD) gives the correct description of complex partitioning equilibria. LogD reflects the true behavior of an ionizable compound in a solution at a given pH value or range, taking into account all the different ionized species present. This parameter is exceptionally useful in evaluating pH-dependent pharmacokinetic properties, drug absorption, bioavailability, metabolism, and toxicity.
ACD/LogD is only available as a part of ACD/LogD Suite or ACD/LogD Sol Suite. In addition to the unique tool for calculation of logD, ACD/LogD Suite includes the fully-featured ACD/pKa DB, ACD/LogP DB, ACD/Sigma, and predictors of molecular properties such as polar surface area, number of freely rotatable bonds, pH profiles of bioconcentration factor (BCF), adsorption coefficient (Koc), and "Rule-of-5" properties. ACD/LogD Sol Suite also includes the fully-featured ACD/Solubility DB.
For more information about ACD/LogD, review the left-hand navigation menu.
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