UCSF

ZINC09470905

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 27th, 2007 32 No

Popular Name: 1-benzyl-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(3-pyridyl)-5H-pyrrol 1-benzyl-4-(2,5-dioxabicyclo[4.4…

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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) 2.05 9.68 -60.43 0 7 -1 92 427.436 5 ↓
Mid Mid (pH 6-8) 2.49 7.76 -31.57 1 7 0 89 428.444 4 ↓
Mid Mid (pH 6-8) 1.46 8.78 -24.34 0 7 0 86 428.444 5 ↓
Mid Mid (pH 6-8) 0.44 2.2 -10.8 0 7 0 81 320.374 2 ↓
Lo Low (pH 4.5-6) 2.49 8.04 -68.27 2 7 1 90 429.452 4 ↓
Lo Low (pH 4.5-6) 1.46 9.06 -60.98 1 7 1 87 429.452 5 ↓

Activity (Go SEA)

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