UCSF

ZINC14418140

Substance Information

In ZINC since Heavy atoms Benign functionality
July 9th, 2008 19 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) -2.30 -4.88 -57.78 7 9 1 147 267.269 2
Lo Low (pH 4.5-6) -2.30 -4.49 -104.13 8 9 2 148 268.277 2
Lo Low (pH 4.5-6) -2.30 -8.99 -100.22 8 9 2 148 268.277 2

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0238672A1; EP0420872A1; EP0420872B1; EP0716856A2; EP0716856A3; US4859768; US4900407; US5386020; US5620676; US5700785; US5712258; WO1989012380A2; WO1996029345A1 IBM Patent Data

Activity (Go SEA)

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