UCSF

ZINC15721425

Substance Information

In ZINC since Heavy atoms Benign functionality
July 30th, 2008 35 Yes

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) -4.96 3.59 -114.65 10 14 1 230 497.577 12
Hi High (pH 8-9.5) -4.96 3.26 -86.63 9 14 0 229 496.569 12
Hi High (pH 8-9.5) -5.01 3.26 -86.8 9 14 0 231 496.569 11

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0826045A1; EP0994695A1; US5795909; US5840688; US5908830; US5945126; WO1995025749A2; WO1996035787A1; WO1997044063A2; WO1998018481A1; WO1998034645A1; WO1998035654A1; WO1999030690A1; WO2000000195A1; WO2000010549A1; WO2000050639A2; WO2000074666A2 IBM Patent Data

Activity (Go SEA)

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