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The structure of each molecule is represented in MDL software format. MDL ISIS/Draw can be accessed to create structures or substructures you would like to use for searches.
Use of this software is easy to obtain and free of charge. Just click on MDL Information Systems, Inc. and register.
http://www.mdli.com/downloads/downloadable/index.jsp
Search parameters info:
| FOSB% |
Fraction of Single Bonds (%) |
| CNS |
The predicted central nervous system activity on a -2 (inactive) to +2 (active) scale |
| LogSW |
The predicted aqueous solubility (log of mol/l) |
| Sw |
Solubility in water (mg/l) |
| CACO-2 |
The predicted apparent Caco-2 cell permeability in nm/sec -Boehringer-Ingelheim scale |
| LogBB |
The predicted logarithm of the brain/blood partition coefficient |
| FA |
Fraction Absorbed |
| TPSA |
Topological Polar Surface Area |
| pKa |
Acid-base ionization constant |
