Al-Malah, K. “Prediction of Drug-in-rat Permeability as a Function of Selected Relevant Molecular Descriptors”. Int. J. Pharm. Sci. Res. Rev., 7(2): 40-45 (2011) (original) (raw)

The drug-in-rat permeability rate coefficient for thirteen types was examined. As drug or drug-like molecules are, in general, complex structures of amphiphilic nature, (i.e., having both hydrophobic and hydrophilic moieties), the permeation rate was expressed as a function of some selected molecular descriptors; namely, the Ghose-Crippen octanol-water partition coefficient, ALOGP; the hydrophilicity, Hy; the mean topological charge index of order 1, JGI1; the mean topological charge index of order 2, JGI2; the mean atomic polarizability (scaled on carbon atom), Mp; the mean electro-topological state, Ms; the mean atomic van der Waals volume (scaled on carbon atom), Mv; the number of rotatable bonds, RBN; the number of acceptor atoms for H-bonds (N,O,F), nHAcc; the number of donor atoms for H-bonds (N and O), nHDon; and finally the Kier flexibility index, PHI. Using the nonlinear regression approach, it was found that the drug-in-rat permeability rate data can be adequately and sati...