MAPPING PHYSICO-CHEMICAL PROPERTY SPACE FOR COMMERCIAL PESTICIDES AND DRUGS
Simona Funar‐Timofei, Ana Borota, Sorin I. Avram, Daniela Ionescu · 2012
The concept of pesticide-likeness has been established in previous studies in terms of molecular properties ranges including molecular weight, calculated logP, the number of H-bond donors and acceptors, the number of aromatic bonds (considered to be correlated with pesticide photostability) and the number of rotatable bonds (related to bioavailability) [1]. Calculated molecular properties were used to predict oral drug-likeness in the field of drug discovery. So far the concept of pesticide-likeness did not yield same interest in comparison to the drug-likeness. Compared to drugs, pesticides are expected to have different absorption, distribution, metabolism, excretion and toxicity properties. In this study drug-likeness and pesticide-likeness concepts were compared and discussed for a set of 1741 commercial pesticides and a series of previously published 902 marketed drugs [2]. Their physicochemical property distributions were comparatively analyzed and the chemical space covered by drugs and pesticides was described using principal component analysis. Trends in constitutive properties of pesticides are discussed.