Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 23 No

CAS Number: 4618-18-2

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) -4.53 -16.61 -16.57 8 11 0 190 342.297 5

Vendor Notes

Note Type Comments Provided By
Mp [°C] 173 - 178 Acros Organics
ALOGPS_SOLUBILITY 7.92e+02 g/l DrugBank-approved
UniProt Database Links LACG_LEPBD ChEBI
Therapy laxative SMDC Pharmakon
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

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