1965
DOI: 10.1021/jm00326a002
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Substituent Constants for Aliphatic Functions Obtained from Partition Coefficients

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Cited by 197 publications
(55 citation statements)
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“…Extrapolation to infinite dilution gives log P = 3.688 ± 0.006 at 25°C. Iwasa et al [12] report log P = 3.68 ± 0.01 from shake-flask measurements at ambient temperature, in excellent agreement with our results.…”
Section: Partition Coefficientsupporting
confidence: 92%
“…Extrapolation to infinite dilution gives log P = 3.688 ± 0.006 at 25°C. Iwasa et al [12] report log P = 3.68 ± 0.01 from shake-flask measurements at ambient temperature, in excellent agreement with our results.…”
Section: Partition Coefficientsupporting
confidence: 92%
“…Thus, assembling or synthesizing compound collections for small-molecule screening represents an important step in discovery success, particularly when selecting among compounds from a variety of synthetic and natural sources. Unbiased methods to evaluate the assay performance of compounds from different sources, and to relate performance to chemical structure (defined by computed structural properties) (1,2), can provide guidance to one element of more valuable small-molecule screening collections.…”
mentioning
confidence: 99%
“…The PCA inhibitory activity of compounds 51-54 were improved by the introduction of lipophilic groups (Me, Et, Ph) to the 2,3-dihydroxypropoxy moiety (48), which yielded compound 52 that was exceptionally stronger than the other compounds (48, 51, 53, 54) (eq 11: without 52). In addition, the optimal value of logK TLC was not calculated, because the coefficient of (logK TLC ) 2 of eq (12) (including 52) exceeded the 95% confidence intervals. On the other hand, the acute toxicity (LD 50 ) of compounds 20, 48-51, 53, 54 became stronger than that of compound 48 (eq 13), except for compound 52.…”
Section: Lead Optimization Of Compound 20 and Lipophilicity Of The Opmentioning
confidence: 99%
“…The logarithm of the partition coefficient between n-octanol and water (logP) and the substituent lipophilic constant () are useful as lipophilic parameters in QSAR analysis. The  value is defined as the equation:  X = logP X -logP H , where logP H is the logP value for the unsubstituted parent compound and logP X is the value for a derivative [1] [2]. And then in the case of onium compounds, such as ammonium and sulfonium compounds, the ion-pair formation-partition equilibrium constant (K) [4] has been measured as lipophilic parameter.…”
Section: Introductionmentioning
confidence: 99%
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