Chen, Deliang published the artcileEffects of intramolecular hydrogen bonds on lipophilicity, Related Products of alcohols-buliding-blocks, the main research area is methoxyaniline bromophenol hydrogen bond lipophilicity drug design; Computational chemistry; Drug design; Hydrogen bonding capability; Intramolecular hydrogen bond; Lipophilicity; Partition coefficient; Physicochemical property.
Intramol. hydrogen bonds (IMHBs) affect the lipophilicity and physicochem. properties of small organic mols. and drug candidates. Considering IMHBs in drug design is an important strategy for improving the lipophilicity and physicochem. properties of drug candidates. However, how IMHBs affect the lipophilicity and partition coefficients are not well understood. Based on the relationship between the effect of IMHBs on the exptl. partition coefficients and the H-bonding capabilities of H-bond forming atoms, we explore how IMHBs affect water/n-octanol partition coefficients, water/chloroform partition coefficients, water/hexadecane partition coefficients and lipophilicity. We found that IMHBs may increase or decrease or have no effect on water/n-octanol partition coefficients, but always increase water/chloroform partition coefficients, water/hexadecane partition coefficients and lipophilicity. We introduced ΔHBC, which is the difference between the calculated and actual H-bonding capabilities of mols., for assessing the propensity of mols. to form IMHBs and the relative strengths of IMHBs. This study may help to improve the physicochem. properties of drug candidates and increase the success of drug design.
European Journal of Pharmaceutical Sciences published new progress about Drug design. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Related Products of alcohols-buliding-blocks.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts