General Information of the Compound
Compound ID
CP0003356
Compound Name
(E)-1-(1-hydroxynaphthalen-2-yl)-3-phenylprop-2-en-1-one
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Structure
Formula
C19H14O2
Molecular Weight
274.319
Canonical SMILES
Oc1c(ccc2ccccc12)C(=O)\C=C\c1ccccc1
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InChI
InChI=1S/C19H14O2/c20-18(13-10-14-6-2-1-3-7-14)17-12-11-15-8-4-5-9-16(15)19(17)21/h1-13,21H/b13-10+
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InChIKey
SDJKQYUTPDOVQI-JLHYYAGUSA-N
Physicochemical Property
logP
4.4415
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
37.3
Hydrogen Bond Donor Count
1
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: 5348770
ChEMBL ID
CHEMBL1935209
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
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
IC50 = 9230 nM
   TI
   LI
   LO
   TS
CL000756 MCF/MX Homo sapiens (Human)  1
1
IC50 = 24320 nM
   TI
   LI
   LO
   TS