UCSF

ZINC65529987

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 19th, 2011 25 No

Popular Name: (3R,9aS)-3-[1-[[(4R)-2-ethyl-4-methyl-4H-imidazol-5-yl]methyl]-4-piperidyl]-2,3,5,6,7,8,9,9a-octahyd (3R,9aS)-3-[1-[[(4R)-2-ethyl-4-m…

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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) 2.42 5.75 -33.79 4 6 1 60 347.531 4 ↓
Hi High (pH 8-9.5) 2.42 3.52 -8.67 3 6 0 59 346.523 4 ↓
Mid Mid (pH 6-8) 2.42 4.29 -27.35 4 6 1 60 347.531 4 ↓
Mid Mid (pH 6-8) 2.42 6.61 -95.87 5 6 2 62 348.539 4 ↓
Lo Low (pH 4.5-6) 2.42 8.36 -170.36 6 6 3 63 349.547 4 ↓
Lo Low (pH 4.5-6) 2.42 7.95 -100.83 5 6 2 62 348.539 4 ↓

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

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