Predictions for various chemical properties including logP, pKa, NMR, solubility, and many more, which effectively support your research.
Calculations and Predictions
Calculation view provides structure-based calculations and predictions for any molecule structure. You can give chemical names or identifiers, or draw a chemical structure as an input. The result page will return the basic properties like 2D and 3D visualization of the structure, the molar and exact mass, formula, and check of Lipinski's rule of five. You can select what further information you want to learn about. Based on your request, Calculation view can list structural properties (atom count, Hydrogen bond acceptor and donor count, topological polar surface area, polarizability etc.), other chemical names and identifiers (IUPAC name, SMILES, InChI, CAS number, etc.), as well as pKa, isoelectric point, logP, logD, solubility, H-NMR and geometric data. You can retrieve the results of a previous search in your activity history. Batch calculation is also available for files containing multiple molecules (SDF, MRV, SMILES, etc.). Most of the calculations are also available programmatically from the public REST API.
Planning in the Lab
Use calculation view to understand the behavior of analytes in HPLC experiments by predicting the pH dependent hydrophobicity (logP and logD), water solubility and isoelectric point. Hydrophobicity and solubility prediction are also useful in planning of separation and purification synthesized compounds. Comparison of predicted and measured H-NMR spectra can be used to better understand structural relations.
In Silico Drug Design and Optimization
Evaluate druglikeness of your compounds using Lipinski's rule of five or more advanced metrics by predicting geometrical, topological, and physicochemical descriptors, including octanol-water partition coefficient, molecular mass, polar surface area, molar refractivity, Van der Waals volume, etc. Use calculation module for a deeper understanding of the relationship of structural and physicochemical properties.