A theoretical study of hydrophobic fragment and factor constants of Hansch and Leo: estimation of a few non-available fragments and factors.
Hydrophobic fragment constants (f) of benzotriazol-2-yl and Ar-N[CO-]2 systems, and aliphatic H/S polar interaction factors F(H/S) in Cl2CHCONH-Ar and Cl3CCONH-Ar, of Hansch and Leo's constructionist approach, were estimated as 0.69 (standard deviation = 0.17), -1.98, 0.95 and 0.98 respectively. The validity of the first constant has been tested by calculating the log P of compounds not included in the regression.
Prabhakar
Y S
YS
Medicinal Chemistry Division, Central Drug Research Institute, Lucknow, India.
D003517:Cyclopentanes / Q000737:chemistry*; D008962:Models, Theoretical; D015394:Molecular Structure; D012044:Regression Analysis; D015203:Reproducibility of Results; D014230:Triazoles / Q000737:chemistry*
D003517:Cyclopentanes; D014230:Triazoles