Lipinski's Rule-of-Five

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.

Options

CDK column

Select the column containing the molecular structure.

Views

This node has no views

Workflows

• Automated Database ReportKNIME Hub

Links

• No links available

Developers