UCSF

ZINC39358468

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2010 33 Yes

Popular Name: (1S,4aR)-2-[[(4R)-2-butyl-4H-imidazol-4-yl]methyl]-1-(2,3-dimethoxyphenyl)-1,3,4,4a-tetrahydropyrido (1S,4aR)-2-[[(4R)-2-butyl-4H-imi…

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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) 5.12 11.96 -40.03 3 6 1 67 445.587 8 ↓
Mid Mid (pH 6-8) 5.12 11.58 -10.76 2 6 0 66 444.579 8 ↓
Mid Mid (pH 6-8) 5.12 13.13 -43.81 3 6 1 67 445.587 8 ↓
Lo Low (pH 4.5-6) 5.12 13.57 -115.26 4 6 2 69 446.595 8 ↓

Activity (Go SEA)

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