ESTIMATION OF CACO-2 CELL-PERMEABILITY USING CALCULATED MOLECULAR DESCRIPTORS

Permeability of a compound by passive diffusion through a biological m embrane such as Caco-2 cell monolayers depends mainly on lipophilicity , molecular size and hydrogen bonding capacity of the solute. Since th ese properties are often used in structure-permeability correlations, we have evaluated different calculated descriptors for size and hydrog en bonding, as well as their intercorrelations. A new descriptor for h ydrogen bonding potential is introduced. It is demonstrated that a com bination of appropriate size and H-bonding descriptors using graphical or Eq.-based approaches may be of potential use for membrane permeati on estimation.