UCSF

ZINC00119492

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 15 Yes

CAS Number: 148-72-1

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.24 7.6 -42.78 1 4 1 45 209.269 3
Mid Mid (pH 6-8) -0.24 7.09 -12.51 0 4 0 44 208.261 3

Vendor Notes

Note Type Comments Provided By
MP 171 TCI
Patent Database Links EP1754491; US2004054213; US2004254182; US2005239863; US2005256117; US2006020000; US2006167081; US2006258726; US2007249731; US2008214545; US2008234309; US2008292585; WO2005002520; WO2005026128; WO2006020003; WO2006044232; WO2008130332 ChEBI

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )