General Information of the Compound
Compound ID
CP0517709
Compound Name
3-(2-phenylethyl)-1,3-benzoxazol-2-one
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Structure
Formula
C15H13NO2
Molecular Weight
239.274
Canonical SMILES
O=c1oc2ccccc2n1CCc1ccccc1
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InChI
InChI=1S/C15H13NO2/c17-15-16(11-10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)18-15/h1-9H,10-11H2
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InChIKey
NUKWDYNMQFPRIJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.8372
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
35.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 651817
ChEMBL ID
CHEMBL1444923
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 100000 nM
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