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Furthermore, the lipid solubility of the unionized species is slight as shown by its low logP value [log(10) of the distribution coefficient of the unionized form between octanol and water] of -1.43.
A low logP value indicates high hydrophilicity.
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The resultant differences can be observed in the profiles provided in Fig. 2 and in the supplementary material, e.g. theophylline with low logP and Vss values has minimal differences between the concentration profiles for the central venous compartment and the peripheral sampling site model, whereas imipramine with both high Vss and logP shows significant differences.
For instance we expect predictions in the form of: "This compound is active because it contains this moiety (structural hypothesis) but the confidence is low owing to a high logP value (physico-chemical hypothesis).
However, whilst the zwitterionic, low molecular weight compound 9 has a structure that is highly hydrophilic, which has implications for both absorption and excretion by patients, this should be viewed in the context of INH, a successful and routinely administered anti-TB drug, which also has a low molecular weight and a logP value of −1.1.
It is possible that ICG with its high LogP value (6.05 at pH 7.4; low water solubility) may bind to lipid and cause the liposome membrane to become sticky, thus forming liposome aggregations, detected by 90° light scattering and photon correlation spectroscopy as ICG induced an increase in the light scattering and apparent diameter.
In total, 454 compounds (on the 635 available) had an experimental logP value and were tested.
As summarized in Table 1, [68Ga]NOTA-pentixafor shows a logP value of −2.4 and is therefore less hydrophilic than its DOTA analog [68Ga]pentixafor (logP = −2.9).
Moreover, analogs with logP value over 2.0 exhibited good activity, which indicated the hydrophobicity is important to the bioactivity.
A considerable drop in scoring herbicides and fungicides can be noted at LogP > 5.5, whilst insecticides reach maximal desirability around this LogP value.
The logP value, fingerprints and Tanimoto similarity were calculated using the RCDK [45] library.
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