UCSF

ZINC53683576

Substance Information

In ZINC since Heavy atoms Benign functionality
November 24th, 2010 25 No

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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) -3.60 -6.51 -266.58 4 14 -3 232 400.153 6
Mid Mid (pH 6-8) -3.60 -7.66 -145.03 5 14 -2 230 401.161 6

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.01e+01 g/l DrugBank-experimental
PUBCHEM_PATENT_ID EP0432183A1; EP0432183B1; EP0445239A1; EP0470969A1; EP0470969B1; EP0553821A1; EP0553821B1; EP0897014A2; EP1061130A1; US4577012; US5059535; US6046040; US6159953; USRE28886; WO1991000081A2 IBM Patent Data

Activity (Go SEA)

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