Utilizing a Model of Oral Drugs to Explore Correlations
Between Fraction Unbound and Structural Parameters
Using structural parameters to predict drug pharmacokinetic properties provides a potential alternative to collecting extensive experimental data that could allow for the selection of viable drugs for further analysis in clinical trials. Binding to human serum albumin (HSA) and α1-acid glycoprotein (AAG) in the plasma is an important property that cannot be accurately predicted. Thus, I have performed correlations between the experimental values of plasma fraction unbound for approved drugs and chemical properties such as logP, molecular weight, and pKa. These correlations have allowed for the derivation of a formula to predict plasma fraction unbound based only on chemical structure.
