UCSF

ZINC11680412

Substance Information

In ZINC since Heavy atoms Benign functionality
March 3rd, 2008 20 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) -3.37 -7.63 -345.58 3 12 -4 215 336.082 6
Mid Mid (pH 6-8) -3.37 -8.79 -220.1 4 12 -3 212 337.09 6
Mid Mid (pH 6-8) -3.37 -8.79 -219.75 4 12 -3 212 337.09 6
Lo Low (pH 4.5-6) -3.37 -9.94 -111.08 5 12 -2 209 338.098 6

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.61e+01 g/l DrugBank-experimental
PUBCHEM_PATENT_ID EP0027036A1; EP0041313A2; EP0090150A2; EP0129646A1; EP0140606A1; EP0140606B1; EP0166108A2; EP0194710A2; EP0200056A2; EP0200056B1; EP0200057A2; EP0235655A2; EP0235655B1; EP0241818A2; EP0241818B1; EP0245481A1; EP0245481B1; EP0280051A1; EP0337003A2; EP033700 IBM Patent Data

Activity (Go SEA)

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