Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. Mol. Pharmaceutics 2008, 5, 266-279.
Compound
| ID: | et25 | |
|---|---|---|
| Name: | triphenylene | |
| Description: | InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H |
Properties
logS0: Intrinsic aqueous solubility as logS0 [mol/L]
| Value | Source or prediction |
|---|---|
| -6.73 |
Rytting, E.; Lentz, K. A.; Chen, X.-Q.; Qian, F.; Venkatesh, S. Aqueous and cosolvent solubility data for drug-like organic compounds. The AAPS Journal 2005, 7, E78-E105. https://doi.org/10.1208/aapsj070110 |
| -5.85 |
Eq8: Model for drugs or drug precursors (External validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9059757 | US EPA CompTox Dashboard |