TDEC provided ADMET pharmacokinetic prediction
The Taiwan Drug Sample Database provides ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) data for small molecules.
Adverse pharmacokinetic and toxicological properties are among the main reasons for the failure of new drug development. Therefore, predicting and evaluating the ADMET characteristics of candidate compounds at an early stage—covering absorption, distribution, metabolism, excretion, and toxicity—is critical for improving the success rate of drug development.
TDEC provides comprehensive ADMET prediction data for small molecules, including indicators of in vivo absorption, distribution, metabolism, and toxicity. These data are calculated and predicted using the ADMETlab 3.0 platform [6], assisting researchers in rapidly assessing a compound’s pharmacokinetic behavior and potential toxicity risks. This information serves as an important reference for drug development and lead compound optimization.
Examples
Example 1: Flavonoid Compound
If the predicted features are as follows:
- Caco-2 Permeability: High
- MDCK Permeability: High
- HIA（Human Intestinal Absorption）: High
- PPB: Low
- Human Hepatotoxicity: Low
This compound demonstrates good intestinal absorption and low acute toxicity, indicating potential for oral administration and suitability as an early-stage development candidate.
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Example 2: Aminobenzoic Acid Derivative
If the predicted features are as follows:
- Caco-2 Permeability: High
- HIA: High
- hERG Blockers: High
- Human Hepatotoxicity: High
Although it shows reasonable absorption, there may be potential cardiotoxicity and hepatotoxicity, requiring further in vitro metabolism and toxicology studies for confirmation.
Through the above ADMET prediction analysis, researchers can identify drug-like compounds at an early stage and preemptively exclude candidates with unfavorable metabolic or toxicological properties, significantly shortening development timelines and reducing costs.
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