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BioAssay: AID 343683

Octanol-water partition coefficient, log P of the compound

Partition coefficients were measured for 47 compounds in the hexadecane/water ( P hxd) and 1-octanol/water ( P oct) systems. Some types of hydrogen bond acceptor presented by these compounds to the partitioning systems are not well represented in the literature of alkane/water partitioning. The difference, DeltalogP, between logP oct and logP hxd is a measure of the hydrogen bonding potential of more ..
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 Tested Compounds
 Tested Compounds
All(17)
 
 
Unspecified(17)
 
 
 Tested Substances
 Tested Substances
All(17)
 
 
Unspecified(17)
 
 
 Related BioAssays
 Related BioAssays
AID: 343683
Data Source: ChEMBL (491712)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-26
Modify Date: 2014-05-25

Data Table ( Complete ):           View All Data
Tested Compounds:
Description:
Title: Toward prediction of alkane/water partition coefficients.

Abstract: Partition coefficients were measured for 47 compounds in the hexadecane/water ( P hxd) and 1-octanol/water ( P oct) systems. Some types of hydrogen bond acceptor presented by these compounds to the partitioning systems are not well represented in the literature of alkane/water partitioning. The difference, DeltalogP, between logP oct and logP hxd is a measure of the hydrogen bonding potential of a molecule and is identified as a target for predictive modeling. Minimized molecular electrostatic potential ( V min) was shown to be an effective predictor of the contribution of hydrogen bond acceptors to DeltalogP. Carbonyl oxygen atoms were found to be stronger hydrogen bond acceptors for their electrostatic potential than heteroaromatic nitrogen or oxygen bound to hypervalent sulfur or nitrogen. Values of V min calculated for hydrogen-bonded complexes were used to explore polarization effects. Predicted logP hxd and DeltalogP were shown to be more effective than logP oct for modeling brain penetration for a data set of 18 compounds.
(PMID: 18558667)
Comment
Putative Target:

ChEMBL Target ID: 22229
Target Type: NO TARGET
Pref Name: No relevant target
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment - additional comments and annotations
From ChEMBL:
Assay Type: Physicochemical
Assay Data Source: Scientific Literature
BAO: Assay Format: small-molecule physicochemical format
Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1LogP activity commentLogP activity commentString
2LogP standard flagLogP standard flagInteger
3LogP qualifierLogP qualifierString
4LogP published valueLogP published valueFloat
5LogP standard valueLogP standard valueFloat

Data Table (Concise)
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