2.6 ADMET Prediction and Compound Profiling
2.6 ADMET Prediction and Compound Profiling contains 6 topic pages in Phase 2 — Target Identification & Compound Profiling.
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2.6.1 Absorption
Oral absorption is estimated from calculated logP (an ideal range of approximately 1–3), pKa, aqueous solubility, and Caco-2 cell monolayer permeability,...
2.6.2 Distribution
Distribution is characterised by plasma protein binding (expressed as the unbound fraction, fu), distribution coefficient (logD), and polar surface area — a...
2.6.3 Metabolism
Hepatic metabolism is assessed through cytochrome P450 (CYP450) substrate and inhibitor profiling across the major isoforms — CYP3A4, CYP2D6, CYP2C9,...
2.6.4 Excretion
Renal clearance, biliary excretion, and P-glycoprotein-mediated efflux (commonly assessed via the Caco-2 basolateral-to-apical/apical-to-basolateral, or...
2.6.5 Toxicity (In-Silico)
Computational toxicity prediction platforms such as DEREK Nexus and Sarah Nexus flag structural alerts associated with known...
2.6.6 Computational Tools
Widely used ADMET prediction platforms include SwissADME (a free, web-based tool), pkCSM, ADMETlab 2.0, and commercial packages such as Schrödinger's...