General Information of the Compound
Compound ID
CP0044587
Compound Name
(E)-3-(2-furanyl)-1-(2-hydroxyphenyl)-2-propen-1-one
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Structure
Formula
C13H10O3
Molecular Weight
214.22
Canonical SMILES
Oc1ccccc1C(=O)\C=C\c1ccco1
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InChI
InChI=1S/C13H10O3/c14-12-6-2-1-5-11(12)13(15)8-7-10-4-3-9-16-10/h1-9,14H/b8-7+
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InChIKey
RTGXXLFEOHIIBM-BQYQJAHWSA-N
CAS
2875-23-2
Physicochemical Property
logP
2.8813
Rotatable Bonds
3
Heavy Atom Count
16
Polar Areas
50.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 5355845
SID: 49707003
ChEMBL ID
CHEMBL437571
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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000839 MDCK2/BCRP Canis lupus familiaris (Dog)  1
1
IC50 = 16200 nM
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