UCSF

ZINC13553785

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 19 Yes

Popular Name: 1-Allyl-3-butyl-8-methylxanthine; 1H-Purine-2,6-dione, 3,7-dihydro-3-butyl-8-methyl-1-(2-propenyl)-; 3,7-Dihydro-3-butyl-8-methyl-1-(2-propenyl)-1H-purine-2,6-dione; LS-126623 1-Allyl-3-butyl-8-methylxanthine…

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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) 2.17 7.09 -9.54 1 6 0 73 262.313 5 ↓
Mid Mid (pH 6-8) 2.17 7.54 -41.77 2 6 1 74 263.321 5 ↓

Activity (Go SEA)

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