UCSF

ZINC03977787

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 31 No

CAS Number: 5133-19-7

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) -0.08 -7.71 -16.35 7 10 0 177 434.397 4
Hi High (pH 8-9.5) -0.08 -6.71 -64.23 6 10 -1 180 433.389 4
Hi High (pH 8-9.5) -0.08 -6.71 -64.86 6 10 -1 180 433.389 4

Vendor Notes

Note Type Comments Provided By
Therapy cathartic, laxative SMDC Pharmakon

Activity (Go SEA)

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