UCSF

ZINC85432549

Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2013 60 No

CAS Numbers: 2068-78-2 , 57-22-7

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) 4.95 15.46 -132.8 5 14 2 174 826.988 10

Vendor Notes

Note Type Comments Provided By
UniProt Database Links 10HGO_CATRO; DAT_CATRO ChEBI
ALOGPS_SOLUBILITY 3.00e-02 g/l DrugBank-approved
Patent Database Links EP0812830; EP0970694; EP1229034; EP1243276; EP1438962; EP1498127; EP1508331; EP1520588; EP1531181; EP1537858; EP1537861; EP1538164; EP1543839; EP1552841; EP1568379; EP1574499; EP1580188; EP1584682; EP1611879; EP1629839; EP1642909; EP1649857; EP1655039; EP ChEBI

Activity (Go SEA)

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

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