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
Popular Predecessors
- Connectivity5 %
Row Splitter (deprecated)4 %- Mass Calculator4 %
- RDKit Descriptor Calculation4 %
File Reader4 %CSV Reader3 %ChemSpider (deprecated)3 %- RDKit Molecule Catalog Filter3 %
- SDF Extractor2 %
- SDF Reader2 %
- Excel Reader2 %
- Mol2 Reader2 %
- Concatenate2 %
Column Rename2 %- Element Filter2 %
- Molecule Type Cast2 %
- Column Filter1 %
Row Filter (deprecated)1 %- Reference Row Filter1 %
- GroupBy1 %
- RowID1 %
- Sorter1 %
- Parallel Chunk Start1 %
- Molecule to CDK1 %
- 3D Coordinates1 %
- Molecular Properties1 %
- RDKit Canon SMILES1 %
- RDKit From Molecule1 %
- RDKit Salt Stripper1 %
- Molecule Properties1 %
- RDKit Optimize Geometry1 %
- Smiles Directory Reader1 %
- MarvinSketch1 %
- RDKit From InChI1 %
- Fingerprint Similarity1 %
- Column Merger< 1 %
- Duplicate Row Filter< 1 %
- Row Sampling< 1 %
- Counter Generation< 1 %
- Hydrogen Manipulator< 1 %
- Substructure Search< 1 %
RDKit Functional Group Filter< 1 %- RDKit Substructure Filter< 1 %
- Tautomer Generator< 1 %
- Missing Value< 1 %
- Rule-based Row Filter< 1 %
- Advanced MolConverter< 1 %
- OpenBabel< 1 %
Python Script (2⇒1)< 1 %- CDK to Molecule< 1 %
- SMARTS Query< 1 %
- RDKit From IUPAC< 1 %
- MolConverter< 1 %
Database Reader< 1 %- Chunk Loop Start< 1 %
Joiner< 1 %Excel Reader (XLS)< 1 %- XLogP< 1 %
- Fingerprints< 1 %
- Sum Formula< 1 %
- Structure Sketcher< 1 %
- RDKit Remove Hs< 1 %
- Load SD-Files (SDF)< 1 %
- Aqueous Solubility< 1 %
- ARFF Reader< 1 %
- Constant Value Column Filter< 1 %
- Normalizer (Apply)< 1 %
- Normalizer< 1 %
- Numeric Row Splitter< 1 %
- SDF Inserter< 1 %
- Distance Matrix Calculate< 1 %
- Scatter Plot (JavaScript)< 1 %
- Lipinski's Rule-of-Five< 1 %
- RDKit Generate Coords< 1 %
- RDKit Diversity Picker< 1 %
- RDKit Molecule Extractor< 1 %
- RDKit SMILES Headers< 1 %
- CIR< 1 %
- Geometrical Descriptors< 1 %
- MarvinView< 1 %
- File Reader (Complex Format)< 1 %
- k-Means< 1 %
- Joiner< 1 %
- OPSIN< 1 %
- RDKit Add Hs< 1 %
- RDKit Calculate Charges< 1 %
- RDKit Molecule Substructure Filter< 1 %
- RDKit To Molecule< 1 %
Views
- This node has no views
Workflows
Links
- No links available
Developers
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.