UCSF

ZINC22124655

Substance Information

In ZINC since Heavy atoms Benign functionality
December 13th, 2008 10 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) 1.92 2.26 -6.47 1 3 0 42 153.572 0
Hi High (pH 8-9.5) 1.92 2.11 -38.09 0 3 -1 40 152.564 0
Hi High (pH 8-9.5) 1.92 2.02 -38.22 0 3 -1 40 152.564 0
Mid Mid (pH 6-8) 1.92 2.27 -6.9 1 3 0 42 153.572 0

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0032456A1; EP0102542A2; EP0126000A2; EP0130856A2; EP0132165A1; EP0209011A2; EP0209012A2; EP0217310A2; EP0217310B1; EP0333435A2; EP0333435B1; EP0345025A1; EP0345025B1; EP0364166B1; EP0428455A3; EP0458706B1; EP0458707B1; EP0458708B1; EP0516372B1; EP051862 IBM Patent Data
PUBCHEM_PATENT_ID US4242507; US6130220 IBM Patent Data

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.