General Information of the Compound
Compound ID
CP0357273
Compound Name
2-fluoro-4-(5-(5-methyl-1,2,4-oxadiazol-3-yl)-4,5-dihydroisoxazol-3-yl)phenol
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Structure
Formula
C12H10FN3O3
Molecular Weight
263.228
Canonical SMILES
Cc1nc(no1)C1CC(=NO1)c1ccc(O)c(F)c1
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InChI
InChI=1S/C12H10FN3O3/c1-6-14-12(16-18-6)11-5-9(15-19-11)7-2-3-10(17)8(13)4-7/h2-4,11,17H,5H2,1H3
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InChIKey
ARHPVLJEWVJHQV-UHFFFAOYSA-N
Physicochemical Property
logP
2.08842
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
80.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
19

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 135965910
ChEMBL ID
CHEMBL565030
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01234, Macrophage migration inhibitory factor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 60000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 100000 nM