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. Author manuscript; available in PMC: 2015 Aug 1.
Published in final edited form as: J Pharm Sci. 2014 Jun 19;103(8):2520–2529. doi: 10.1002/jps.24046

Table 1. Molecular structure and pH-dependent hydrophobicity of atazanavir and darunavir.

Hydrophobicity pH Atazanavir (ATV) Darunavir (DRV)
graphic file with name nihms598992t1.jpg graphic file with name nihms598992t2.jpg
Log D (measured)a 3 3.40 ± 0.31 2.98 ± 0.02
5 4.66 ± 0.27 2.80 ± 0.02
7.4 5.77 ± 0.03 2.84 ± 0.07
XLogP3-AA (estimate)b 5.6 2.9
pKac 4.42, 11.92 2.39, 13.59
a

Distribution coefficient, log D, was measured as described in Materials and Methods for each pH value and presented as a mean ± SD of triplicates.

b

Theoretical estimates were derived from the PubChem database (ref: http://pubchem.ncbi.nlm.nij.gov; http://www.sioc-ccbg.ac.cn/software/xlogp3).

c

Drug bank data, estimated by ChemAxon (ref: http://www.drugbank.ca/drugs/DB01072 for ATV; http://www.drugbank.ca/drugs/DB01264 for DRV)