UCSF

ZINC05785445

Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2006 22 No

CAS Numbers: 25683-71-0 , [25683-71-0]

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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) -0.56 -1.41 -15.67 2 8 0 101 302.29 4
Hi High (pH 8-9.5) -0.38 -4.51 -54.42 1 8 -1 108 301.282 4
Hi High (pH 8-9.5) -0.38 -3.69 -53.51 1 8 -1 108 301.282 4
Hi High (pH 8-9.5) -0.38 -3.67 -54.34 1 8 -1 108 301.282 4
Hi High (pH 8-9.5) -0.38 -2.95 -53.88 1 8 -1 108 301.282 4
Lo Low (pH 4.5-6) -0.56 -1.35 -54.31 3 8 1 103 303.298 4
Lo Low (pH 4.5-6) -0.56 0.16 -105.93 4 8 2 105 304.306 4
Lo Low (pH 4.5-6) -0.56 -2.02 -53.19 3 8 1 103 303.298 4
Lo Low (pH 4.5-6) -0.56 -1.19 -49.87 3 8 1 103 303.298 4
Lo Low (pH 4.5-6) -0.56 -0.62 -51.07 3 8 1 103 303.298 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4031231; US6165500 IBM Patent Data

Activity (Go SEA)

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