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BioAssay: AID 237685

Lipophilicity determined as logarithm of the partition coefficient in the alkane/water system

Growing interest in the use of both the logarithm of the partition coefficient of the neutral species in the alkane/water system (log P(N)(alk)) and the difference between log P(N)(oct) (the logarithm of the partition coefficient of the neutral species in the n-octanol/water system) and log P(N)(alk) (Deltalog P(N)(oct-alk)) in the early stages of drug design has stimulated development of a more ..
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 Tested Compounds
 Tested Compounds
All(182)
 
 
Unspecified(182)
 
 
 Tested Substances
 Tested Substances
All(182)
 
 
Unspecified(182)
 
 
 Related BioAssays
 Related BioAssays
AID: 237685
Data Source: ChEMBL (301779)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-24
Modify Date: 2014-05-20

Data Table ( Complete ):           View All Data
Tested Compounds:
Description:
Title: Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).

Abstract: Growing interest in the use of both the logarithm of the partition coefficient of the neutral species in the alkane/water system (log P(N)(alk)) and the difference between log P(N)(oct) (the logarithm of the partition coefficient of the neutral species in the n-octanol/water system) and log P(N)(alk) (Deltalog P(N)(oct-alk)) in the early stages of drug design has stimulated development of a computational tool based on the Volsurf software to predict virtual (=of each conformer) log P(N)(alk) and virtual log P(N)(oct). From these two pieces of data, it is then possible to calculate Deltalog P(N)(oct-alk) for a given compound as the difference between log P(N)(oct) and log P(N)(alk). Once the pK(a) is known and the legitimacy of neglecting the contribution made by the ionized species has been checked, it is also possible to calculate log D(pH)(alk), which might be an important lipophilicity descriptor in absorption, distribution, metabolism, and excretion (ADME) prediction, from log P(N)(alk).
(PMID: 15857133)
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
1Log PNalk activity commentLog PNalk activity commentString
2Log PNalk standard flagLog PNalk standard flagInteger
3Log PNalk qualifierLog PNalk qualifierString
4Log PNalk published valueLog PNalk published valueFloat
5Log PNalk standard valueLog PNalk standard valueFloat

Data Table (Concise)
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