UCSF

ZINC12958528

Substance Information

In ZINC since Heavy atoms Benign functionality
May 23rd, 2008 12 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) 1.76 2.2 -13.64 1 3 0 45 160.176 1
Ref Reference (pH 7) 1.51 3.85 -25.08 2 3 0 49 160.176 0
Hi High (pH 8-9.5) 1.76 2.98 -57.72 0 3 -1 48 159.168 1
Hi High (pH 8-9.5) 1.73 2.59 -41.55 1 3 -1 52 159.168 1
Mid Mid (pH 6-8) 1.73 1.96 -8.93 2 3 0 49 160.176 1
Mid Mid (pH 6-8) 1.73 2.73 -53.38 1 3 -1 52 159.168 1

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
MP 95 - 97 Enamine Building Blocks
Purity 95% Fluorochem
MP 95...97 Enamine Building Blocks

Activity (Go SEA)

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

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