Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.
Compound
| ID: | 347 | |
|---|---|---|
| Name: | Digoxin | |
| Description: | ||
| Labels: | ||
| CAS: | 20830-75-5 | |
| InChi Code: | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 |
Properties
MlogP: Measured octanol/water partition coefficient as logP
| Value | Source or prediction |
|---|---|
| 1.26 |
experimental value |
logSobs: Aqueous solubility as logS [mol/L]
| Value | Source or prediction |
|---|---|
| -4.16 |
experimental value |
| -4.12 |
Eq.1: General solubility equation (Test set to verify GSE) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5022934 | US EPA CompTox Dashboard |