A Comparative Study on the Constitutive Properties of Marketed Pesticides

作者：Hao, Gefei; Dong, Qingjian; Yang, Guangfu^*

来源：Molecular Informatics, 2011, 30(6-7): 614-622.

DOI：10.1002/minf.201100020

• Constitutive properties
• Fungicide
• Herbicide
• Insecticide
• Pesticide-likeness

The concept of drug-likeness has been established in the field of drug discovery. Pesticide discovery is also a complicated and rigorous filtering process compared with drug discovery. This study involved investigation of the constitutive properties of 788 marketed pesticides, including 341 herbicides, 182 fungicides, and 265 insecticides. In a comparison of the constitutive properties of different kinds of pesticides and of pesticides from different periods of registration, ClogP, the number of H-bond donors (HBD), and the number of aromatic bonds (ARB) were identified as the most important factors that distinguish herbicides, fungicides, and insecticides. In addition, the reduction in pesticide toxicity with revolution time was found to have some relationship with an increase in values of the six constitutive properties. Finally, we established some rules for pesticide-likeness, including molecular weight <= 435 Da, ClogP <= 6, number of H-bond acceptors (HBA) <= 6, HBD <= 2, number of rotatable bonds (ROB) <= 9, and ARB <= 17. The constitutive property-related novel findings in this study will promote the structure-based optimization of pesticide candidates.

• 出版日期2011-6
• 单位华中师范大学