General Information of the Compound
Compound ID
CP0562322
Compound Name
2-Naphthalen-2-yl-indan-1,3-dione
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Structure
Formula
C19H12O2
Molecular Weight
272.303
Canonical SMILES
O=C1C(C(=O)c2ccccc12)c1ccc2ccccc2c1
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InChI
InChI=1S/C19H12O2/c20-18-15-7-3-4-8-16(15)19(21)17(18)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,17H
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InChIKey
BHWNKMZDGUUSLD-UHFFFAOYSA-N
CAS
2156-11-8
Physicochemical Property
logP
4.0026
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
34.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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: 200488
ChEMBL ID
CHEMBL282063
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 3200 nM
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