CLOGP

Branching at Isolating Carbons Electronic effects through 7C-bonds 

Group Branch Extension of Aromaticity Sigma/Rho Fragment Interaction Special ortho effects Crowding Intramolecular Hydrogen Bonding 

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CLOGP calculations on benzyl bromide and o-methyl acetanilide. 

The chromatographic parameters were compared with calculated H2O-u-octanol logP value (2.23) (by CLOGP program) (96JC(A)135). 

This is a parabolic correlation in terms of ClogP, which suggests that the topo I-mediated cleavage of benzimidazoles (II) first increases with an increase in the hydrophobicity up to an optimum ClogP of 4.55 and then decreases. 

The negative ClogP term shows that highly hydrophilic molecules for this data set would present better inhibitory activities against topo I. Two compounds (Ri = R3 = R4 = R5 = H, R2 = NO2 and Ri = R3 = R4 = R5 = H, R2 = F) in Table 4 for the development of QSAR Eq. 6 were deemed to be outliers on the basis of their deviation (>2s). The outlier (Ri = R3 = R4 = R5 = H, R2 = NO2) is much more active than expected, by three times the standard deviation. This may be due to the formation of nitro anion radicals that interact with DNA [48]. The other derivative (Ri = R3 = R4 = R5 = H, R2 = F) is... 

This is an inverted bilinear relation in terms of ClogP (calculated hydrophobic parameter of the whole molecule), which suggests that activity of... 

We derived Eq. 15a with ClogP and finally preferred Eq. 15 on the basis of its statistics, which are better than those of Eq. 15a ... 

CLOGP calculated octanol-water partition coefficient [58]... 

To further analyze the relationships within descriptor space we performed a principle component analysis of the whole data matrix. Descriptors have been normalized before the analysis to have a mean of 0 and standard deviation of 1. The first two principal components explain 78% of variance within the data. The resultant loadings, which characterize contributions of the original descriptors to these principal components, are shown on Fig. 5.8. On the plot we can see that PSA, Hhed and Uhba are indeed closely grouped together. Calculated octanol-water partition coefficient CLOGP is located in the opposite corner of the property space. This analysis also demonstrates that CLOGP and PSA are the two parameters with... 

Nevertheless, while for log Row a few widely accepted standard models such as CLOGP or LOGKOW [34, 59] have emerged, which are all linear models based on... 

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