UCSF

ZINC00057354

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 Yes

Popular Name: ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate ethyl 7-hydroxy-2-oxo-2H-chromen…

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CAS Number: 6093-71-6

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) 1.65 5.14 -19.35 1 5 0 77 234.207 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.06e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 7400 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 7400 0.42 Binding ≤ 10μM

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