Physicochemical Properties of Investigational Compounds

Physicochemical properties of investigational compounds calculated using DataWarrior software. The dataset is 5.5 KB in size and was authored by Courage Siame. It was last updated on May 6, 2026.

Use Cases

• Predicting molecular solubility based on physicochemical properties.
• Estimating drug absorption potential based on calculated molecular descriptors.
• Ranking compounds for further investigation based on property profiles.
• Training machine learning models for property prediction from molecular structure.

Strengths

• Dataset is openly licensed under CC-BY-4.0.
• Properties were calculated using a specific, named software tool (DataWarrior).

Limitations

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

Provenance

Source

figshare

Collection Method

Properties were calculated using DataWarrior software.

Freshness

Last updated 2026-05-06 17:26:46; freshness should be verified.