1.
ACS Med Chem Lett
; 14(10): 1378-1382, 2023 Oct 12.
Article
in English
| MEDLINE
| ID: mdl-37849549
ABSTRACT
Octanol/water partition coefficients guide drug design, but algorithms do not always accurately predict these values. For cationic triazine macrocycles that adopt a conserved folded shape in solution, common algorithms fall short. Here, the logD values for 12 macrocycles differing in amino acid choice were predicted and then measured experimentally. On average, AlogP, XlogP, and ChemAxon predictions deviate by 0.9, 2.8, and 3.9 log units, with XlogP overestimating lipophilicity and AlogP and ChemAxon underestimating lipophilicity. Importantly, however, a linear relationship (R2 > 0.98) exists between the values predicted by AlogP and the experimentally determined logD values, thus enabling more accurate predictions.