KNIME CDK Integration version 1.5.700.v202006231106 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge
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.
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