UCSF

ZINC44682024

Substance Information

In ZINC since Heavy atoms Benign functionality
July 20th, 2010 36 No

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) 3.42 3.59 -53.18 4 8 1 94 483.548 2
Hi High (pH 8-9.5) 3.42 2.61 -17.43 3 8 0 90 482.54 2

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.89e-02 g/l DrugBank-experimental
PUBCHEM_PATENT_ID EP0888458A1; WO1997030174A1 IBM Patent Data

Activity (Go SEA)

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