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Medicinal chemistry
Drug-likeness, PAINS and similarity checks online
Check a structure against your screening rules, then weigh the form you actually hold, salt and water included.
How the work runs
Draw or paste a structure and read each rule's result and reason.
Hand-off to Calc
Weigh for the salt or hydrate on the vial, not the parent.
Turn the mass you weighed into the stock's concentration.
Tools and worked examples
Each opens ready to use, with the method beside the answer.
Reference pages
Reference tables and worked examples, with their data and methods.
Molecule
- Lipinski Rule of Five Calculator and bRo5 Inspection
- TPSA and Crippen cLogP Molecular Property Calculator
- PAINS Filter and Substructure Alert Screening Inspector
- Morgan Fingerprint and Tanimoto Similarity Comparison Tool
- Veber Rules Calculator: Rotatable Bonds and TPSA ≤ 140 Ų
- Salt, Hydrate and Counterion Molecular Weight Inspector
Where the work is kept
In Bench, a Study holds the question, the work you did, the results it produced and the materials and sources behind them, ready for the next time you return.
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