ID: | t130 | |
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Name: | Salbutamol | |
Description: | ||
Labels: | ||
CAS: | 18559-94-9 | |
InChi Code: | InChI=1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 |
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
Value | Source or prediction |
---|---|
-1.22 |
Boobier, S.; Osbourn, A.; Mitchell, J. B. O. Can human experts predict solubility better than computers?. J. Cheminform. 2017, 9, 63. https://doi.org/https://doi.org/10.1186/s13321-017-0250-y |
-2.676 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
-2.154 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
-2.346 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |