10967/257 - QDB Compounds

QsarDB Repository

Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.

Compound

ID:v105
Name:Bromocriptine
Description:
Labels:
CAS:
InChi Code:InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1

Properties

logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]

ValueSource or prediction
-5.5

Bergström, C. A. S.; Avdeef, A. Perspectives in solubility measurement and interpretation. ADMET DMPK 2019, 7, 88–105. http://dx.doi.org/https://doi.org/10.5599/admet.686

-5.035

M2: Model with RDKit descriptors from training set 2 (Validation set)

-5.093

M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)