General Information of the Compound
Compound ID
CP0557093
Compound Name
5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
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Structure
Formula
C9H5F3N2O2
Molecular Weight
230.145
Canonical SMILES
Oc1nnc(o1)-c1ccccc1C(F)(F)F
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InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)6-4-2-1-3-5(6)7-13-14-8(15)16-7/h1-4H,(H,14,15)
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InChIKey
WNNOHWTUDBBCPR-UHFFFAOYSA-N
Physicochemical Property
logP
2.461
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
59.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
16

"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: 64193808
ChEMBL ID
CHEMBL4747825
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: PT05574, Palmitoleoyl-protein carboxylesterase NOTUM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.43 nM
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