Lipinski's Rule-of-Five

Other

The Rule of 5 got its name from the cutoff values for each of the four parameters that define the potential of a drug candidate for good absorption: all of these values are close to five or a multiple of five. The original definition, given by Christopher A. Lipinski, says that poor absorption (or permeation) is more likely when: the molecule has more than 5 H-bond donors and more than 10 H-bond acceptors, its molecular weight is over 500, and its LogP is over 5.

In addition to the four rules defined by Lipinski, the extended rule of five takes rotatable bond counts into account. This implementation considers a rotatable bond count greater than ten as rule violation.
Veber et al. (2002). Molecular properties that influence the oral bioavailability of drug candidates. Journal of Medicinal Chemistry, 45(12), 2615–23.

Input Ports

  1. Type: Data
    Table containing molecular structure based on which the Rule-of-Five shall be computed

Output Ports

  1. Type: Data
    As input but with one additional column containing the count of failures of the rule of five

Extension

This node is part of the extension

KNIME-CDK

v1.5.600

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