UCSF

ZINC13175281

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 11th, 2008 33 No

Popular Name: 2-[(1R)-1,3-bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)propyl]-5,5-dimethyl-cyclohexane-1,3-dio 2-[(1R)-1,3-bis(2-hydroxy-4,4-di…

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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) 3.79 12.9 -248.28 0 6 -3 120 455.571 5 ↓
Mid Mid (pH 6-8) 3.79 11.58 -136.1 1 6 -2 118 456.579 5 ↓
Mid Mid (pH 6-8) 3.79 11.02 -145.7 1 6 -2 118 456.579 5 ↓
Mid Mid (pH 6-8) 3.79 11.03 -134.88 1 6 -2 118 456.579 5 ↓
Mid Mid (pH 6-8) 1.63 6.56 -10.83 0 6 0 65 342.395 4 ↓
Lo Low (pH 4.5-6) 2.62 11.97 -52.27 0 6 -1 108 457.587 5 ↓
Lo Low (pH 4.5-6) 2.62 12 -63.6 0 6 -1 108 457.587 5 ↓
Lo Low (pH 4.5-6) 2.62 10.31 -27.72 1 6 0 106 458.595 5 ↓

Activity (Go SEA)

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