A simple model for the prediction of corneal permeability.
We derive a simple model for the prediction of corneal permeability of 30 miscellaneous compounds using three descriptors: logP=-5.566Q(H)2+3.027Q(H)-0.155Q(O,N)-9.413x10(-4) V-4.278 (n=30,r=0.921). P is the permeability coefficient across excised rabbit cornea (cm/s), Q(O,N) is the sum of the absolute values of the net atomic charges of oxygen and nitrogen atoms, Q(H) is the sum of net atomic charges of hydrogen atoms attached to these heteroatoms, and V is the molecular volume. These descriptors can be easily obtained from quantum chemical calculation. The model is suitable for the rapid prediction of the corneal permeability of drugs.
Fu
Xuchun C
XC
College of Pharmaceutical Sciences, Zhejiang University, 310031, Hangzhou, PR China. fuxuchun@mail.hz.zj.cn
Liang
Wenquan Q
WQ
D000818:Animals; D002626:Chemistry, Pharmaceutical; D003315:Cornea / Q000378:metabolism*; D008954:Models, Biological; D010539:Permeability; D010599:Pharmacokinetics; D011237:Predictive Value of Tests; D011817:Rabbits