UCSF

ZINC19358827

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 26 Yes

Popular Name: 7-(2-Hydroxy-3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)theophylline; BRN 0631574; LS-149590; Theophylline, 7-(2-hydroxy-3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)- 7-(2-Hydroxy-3-(4-(2-hydroxyethy…

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Download: MOL2 SDF SMILES Flexibase

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) -1.29 -0.37 -14.21 2 10 0 109 366.422 6 ↓
Mid Mid (pH 6-8) -1.29 1.96 -51.42 3 10 1 110 367.43 6 ↓
Mid Mid (pH 6-8) -1.29 2.02 -42.35 3 10 1 110 367.43 6 ↓

Activity (Go SEA)

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