CASMedChem
Main menu:
3D Lipophilicity prediction
CASMedChem Tools
From SMILES codes we are able to predict virtual (= of each conformer)
log P alk (some examples are reported in the Table)
log P oct
Dlog P oct-alk
log D 7.4 alk (once the pK a is known)
using the method described in J.Med.Chem. 2005, 48, 3269-3279.
Since the method is based on a 3D approach we are also able to predict log P alk of a population of conformers generated by any conformational analysis tool.
Please contact us for further information
| log PNalk (exp) | log PNalk (calc) | |
| CH3OH | -2.80 | -2.93 |
|
Methanol |
||
 |
-0.67 | -0.63 |
|
Procaine |
||
 |
1.30 | 1.26 |
|
Alprenolol |
||
 |
2.40 | 2.57 |
|
Loratadine |