General Information of the Compound
Compound ID
CP0502973
Compound Name
2-[1-Biphenyl-4-yl-meth-(E)-ylidene]-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
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Structure
Formula
C23H18O2
Molecular Weight
326.395
Canonical SMILES
Oc1ccc2C(=O)\C(CCc2c1)=C\c1ccc(cc1)-c1ccccc1
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InChI
InChI=1S/C23H18O2/c24-21-12-13-22-19(15-21)10-11-20(23(22)25)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,12-15,24H,10-11H2/b20-14+
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InChIKey
NIBJMTYORMTMOV-XSFVSMFZSA-N
Physicochemical Property
logP
5.2717
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 11595033
SID: 16697666
ChEMBL ID
CHEMBL186798
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: PT02999, Cytochrome P450 26A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 50000 nM
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