10967/227 - QDB Compounds

QsarDB Repository

Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for human serum albumin binding. Q13-59-0008. Molcode Ltd., 2009.

Compound

ID:3
Name:Sumatriptan
Description:Structure (mol-file) and name does not match
Labels:
CAS:103-90-2
InChi Code:InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

Properties

logK: HPLC chromatographic retention index on immobilized albumin [mM]

ValueSource or prediction
-0.81

experimental value

-0.75

QSAR: Model for in vitro protein binding assay (Training set)