Is there any software available, which provides the probable concentration of drug? (cardiotoxic, hepatotoxic, genotoxic, mutagenic, nephrotoxic, ocular toxic, carcinogenic, teratogenic, neurotoxic, developmental toxic etc.)
Mol Inspiration is a free tool and some papers have used it to predict Absorption, Bioavaliablility and excretion of drugs. It maybe a good place to start.