Formulation Development

Calculators & Predictors for LogP, LogD, pK_a, Aqueous Solubility, and more…

The physicochemical properties of a molecule can help you better understand its likely behavior, support QSPR high-throughput screening (HTS) of libraries, and data-driven lead optimization.

ACD/PhysChem Suite is made up of a number of prediction modules. It provides high-quality, structure-based calculations of physicochemical properties.

• Predict aqueous solubility,^* boiling point, logD,^* logP,^* pK_a,^* Sigma, and other molecular descriptors for organic compounds, from structure
• Evaluate the calculated results with sorting, plotting tools
• Assess the reliability of predicted physicochemical property values
• Investigate quantitative structure-property relationships, structure modifications, and/or lead optimization for a target profile
• Train predictors with experimental data to better reflect novel chemical space
• Include custom models and in-house prediction algorithms

^*Models are trainable with experimental data

• Enables sample recovery
• Avoids dilution effects
• Analyzes samples in a matrix-free environment
• Has minimal buffer constraints

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