General Information of the Compound
Compound ID
CP0507438
Compound Name
5-(4-isopropoxyphenyl)-1,3,4-oxadiazol-2-ol
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Structure
Formula
C11H12N2O3
Molecular Weight
220.228
Canonical SMILES
CC(C)Oc1ccc(cc1)-c1nnc(O)o1
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InChI
InChI=1S/C11H12N2O3/c1-7(2)15-9-5-3-8(4-6-9)10-12-13-11(14)16-10/h3-7H,1-2H3,(H,13,14)
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InChIKey
KSWXEZXMXAVUMH-UHFFFAOYSA-N
Physicochemical Property
logP
2.2294
Rotatable Bonds
3
Heavy Atom Count
16
Polar Areas
68.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 137772851
ChEMBL ID
CHEMBL4750152
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 = 0.35 nM
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