UCSF

ZINC41585965

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 21st, 2010 36 Yes

Popular Name: 3-(4-chlorophenyl)-7-hydroxy-8-[[4-(2-pyridyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-on 3-(4-chlorophenyl)-7-hydroxy-8-[…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Annotations

None

Vendors

    None

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) 5.74 10.61 -37.09 2 6 1 71 516.927 5 ↓
Hi High (pH 8-9.5) 5.74 10.88 -36.87 0 6 -1 73 514.911 5 ↓
Mid Mid (pH 6-8) 5.74 10.3 -10.28 1 6 0 70 515.919 5 ↓
Mid Mid (pH 6-8) 5.74 12.55 -48.64 2 6 1 71 516.927 5 ↓
Mid Mid (pH 6-8) 5.74 12.86 -107.78 3 6 2 72 517.935 5 ↓

Activity (Go SEA)

Rings

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

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