UCSF

ZINC44830179

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2010 33 No

Popular Name: (4S,4aR,5aR,6R,12aR)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a, (4S,4aR,5aR,6R,12aR)-7-chloro-4-…

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CAS Number: 64-72-2

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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) -0.06 -3.28 -52.25 6 10 -1 184 477.877 2 ↓
Hi High (pH 8-9.5) -0.06 -2.29 -104.93 5 10 -2 187 476.869 2 ↓
Hi High (pH 8-9.5) -0.64 0.18 -92.03 4 10 0 184 476.869 2 ↓
Mid Mid (pH 6-8) -0.06 -0.9 -53.01 7 10 0 186 478.885 2 ↓
Mid Mid (pH 6-8) -0.64 1.31 -68.86 6 10 0 182 478.885 2 ↓
Mid Mid (pH 6-8) -0.64 2.32 -85.08 5 10 0 185 477.877 2 ↓
Lo Low (pH 4.5-6) -0.64 -1.36 -44.94 7 10 0 180 479.893 2 ↓

Activity (Go SEA)

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