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BioAssay: AID 603957

Octanol-water partition coefficient, log P of the compound

Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n=17, R(2)=0.9841, s=0.634, F=931 (training set); n=7, more ..
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 Tested Compounds
 Tested Compounds
All(164)
 
 
Unspecified(164)
 
 
 Tested Substances
 Tested Substances
All(165)
 
 
Unspecified(165)
 
 
AID: 603957
Data Source: ChEMBL (753967)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2012-04-30
Modify Date: 2014-05-25

Data Table ( Complete ):           View All Data
Tested Compounds:
Description:
Title: QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

Abstract: Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n=17, R(2)=0.9841, s=0.634, F=931 (training set); n=7, R(2)=0.9928, s=0.773, F=690 (test set). Using this approach for modeling octanol/water partition coefficient for a set of organic compounds gives a model that is statistically characterized by n=69, R(2)=0.9872, s=0.156, F=5184 (training set) and n=70, R(2)=0.9841, s=0.179, F=4195 (test set).
(PMID: 17629592)
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)
Data Table ( Complete ):     View All Data
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