Predicted Physicochemical Properties for Investigational Bioactive Compounds

Predicted physicochemical properties for investigational bioactive compounds, calculated using the Molinspiration web server. The dataset was authored by Courage Siame and is available as a 5.5 KB Excel file under a CC-BY-4.0 license. It was last updated on May 6, 2026.

Use Cases

• Screen compounds for drug-like properties based on predicted physicochemical descriptors
• Filter candidate molecules for solubility or bioavailability based on calculated properties
• Validate computational property predictions against experimental data for bioactive compounds
• Train models to predict physicochemical properties from molecular structure

Strengths

• Properties are calculated using the established Molinspiration web server, suggesting a standardized methodology.
• The dataset is openly available under a CC-BY-4.0 license, allowing for reuse and redistribution.

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Properties calculated using the Molinspiration web server.

Freshness

Last updated 2026-05-06 17:26:45; freshness should be verified.