Bookmark and Share
BioAssay: AID 19262

Aqueous solubility

Monte Carlo statistical mechanics simulations have been carried out for 150 organic solutes in water. Physically significant descriptors such as the solvent-accessible surface area, numbers of hydrogen bonds, and indices for cohesive interactions in solids are correlated with pharmacologically important properties including octanol/water partition coefficient (log P) and aqueous solubility (log more ..
_
   
 Tested Compounds
 Tested Compounds
All(148)
 
 
Unspecified(148)
 
 
 Tested Substances
 Tested Substances
All(149)
 
 
Unspecified(149)
 
 
AID: 19262
Data Source: ChEMBL (16383)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-20
Modify Date: 2014-05-12

Data Table ( Complete ):           View All Data
Tested Compounds:
Description:
Title: Prediction of drug solubility from Monte Carlo simulations.

Abstract: Monte Carlo statistical mechanics simulations have been carried out for 150 organic solutes in water. Physically significant descriptors such as the solvent-accessible surface area, numbers of hydrogen bonds, and indices for cohesive interactions in solids are correlated with pharmacologically important properties including octanol/water partition coefficient (log P) and aqueous solubility (log S). The regression equation for log S only requires five descriptors to provide a correlation coefficient, r2, of 0.9 and rms error of 0.7 for the 150 solutes. The descriptors can form a basis for structural modifications to guide an analogue's properties into desired ranges.
(PMID: 10866370)
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
1Solubility activity commentSolubility activity commentString
2Solubility standard flagSolubility standard flagInteger
3Solubility qualifierSolubility qualifierString
4Solubility published valueSolubility published valueFloat
5Solubility standard valueSolubility standard valueFloat

Data Table (Concise)
Data Table ( Complete ):     View All Data
PageFrom: