UCSF

ZINC65731196

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2011 42 No

Popular Name: 5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione; EINECS 243-728-6; LS-64294; beta-Ergocryptine; beta-Ergokryptine 5'alpha(S)-sec-Butyl-12'-hydroxy…

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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) 2.64 6.65 -15.73 3 10 0 118 575.71 5 ↓
Hi High (pH 8-9.5) 2.64 6.8 -48.36 2 10 -1 121 574.702 5 ↓
Mid Mid (pH 6-8) 2.64 8.85 -50.47 4 10 1 119 576.718 5 ↓

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

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