General Information of the Compound
Compound ID
CP0133095
Compound Name
3-(2'-Fluorophenyl)-1H-naphtho[2,1-b]pyran-1-one
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Structure
Formula
C19H11FO2
Molecular Weight
290.293
Canonical SMILES
Fc1ccccc1-c1cc(=O)c2c(ccc3ccccc23)o1
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InChI
InChI=1S/C19H11FO2/c20-15-8-4-3-7-14(15)18-11-16(21)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11H
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InChIKey
ZWMCNYORTGSOLV-UHFFFAOYSA-N
Physicochemical Property
logP
4.7523
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
30.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 46232107
SID: 96102262
ChEMBL ID
CHEMBL599338
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: PT02265, Aryl hydrocarbon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
EC50 = 330 nM
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