UCSF

ZINC35024487

Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2009 32 No

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) -0.64 -1.01 -48.87 7 10 0 186 464.858 2
Hi High (pH 8-9.5) -0.64 -2.15 -102.01 5 10 -2 187 462.842 2
Hi High (pH 8-9.5) -0.64 1.12 -168.63 5 10 -2 191 462.842 2
Mid Mid (pH 6-8) -0.64 -3.15 -52.77 6 10 -1 184 463.85 2
Mid Mid (pH 6-8) -0.20 0.03 -89.81 6 10 -1 188 463.85 2
Mid Mid (pH 6-8) -1.23 0.86 -74.36 6 10 0 182 464.858 2
Mid Mid (pH 6-8) -1.23 1.86 -121.6 5 10 -1 185 463.85 2

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : A-8904; NCC_SUPPLIER_SAMPLE_COMMENTS : LIGHT-YELLOW POWDER NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-8904; SUPPLIER_COMMENTS: LIGHT-YELLOW POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

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