General Information of the Compound
Compound ID
CP0576237
Compound Name
5,7-dimethoxy-2-pyridin-3-ylchromen-4-one
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Structure
Formula
C16H13NO4
Molecular Weight
283.283
Canonical SMILES
COc1cc(OC)c2c(c1)oc(cc2=O)-c1cccnc1
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InChI
InChI=1S/C16H13NO4/c1-19-11-6-14(20-2)16-12(18)8-13(21-15(16)7-11)10-4-3-5-17-9-10/h3-9H,1-2H3
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InChIKey
ASSFUYQPLYOOJK-UHFFFAOYSA-N
CAS
6344-92-9
Physicochemical Property
logP
2.8722
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
61.56
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 242587
ChEMBL ID
CHEMBL1529347
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: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 = 1100 nM
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