UCSF

ZINC39949127

Substance Information

In ZINC since Heavy atoms Benign functionality
March 18th, 2010 25 Yes

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) 1.56 5.41 -48.75 3 5 1 66 340.447 4
Mid Mid (pH 6-8) 1.56 3.15 -12.19 2 5 0 65 339.439 4
Lo Low (pH 4.5-6) 1.56 5.53 -105.17 4 5 2 68 341.455 4

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 5.735 Bitter DB

Activity (Go SEA)

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