UCSF

ZINC13328091

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 17th, 2008 25 No

Popular Name: 1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-1-(1-oxopropoxy)-3-pentenyl)-; 5,8-Dihydroxy-2-(4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1-,4-naphthalenedione; BRN 5605391; LS-94605; Shikonin propionate 1,4-Naphthalenedione, 5,8-dihydr…

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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) 3.40 8 -11.15 2 6 0 101 344.363 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5696276 IBM Patent Data

Activity (Go SEA)

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