General Information of the Compound
Compound ID
CP0858814
Compound Name
(E)-6-Naphthalen-2-yl-4-oxohex-5-enoic acid
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Structure
Formula
C16H14O3
Molecular Weight
254.285
Canonical SMILES
O=C(O)CCC(=O)/C=C/c1ccc2ccccc2c1
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InChI
InChI=1S/C16H14O3/c17-15(9-10-16(18)19)8-6-12-5-7-13-3-1-2-4-14(13)11-12/h1-8,11H,9-10H2,(H,18,19)/b8-6+
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InChIKey
QWXZWGIRNZRBGH-SOFGYWHQSA-N
Physicochemical Property
logP
3.2869
Rotatable Bonds
5
Heavy Atom Count
19
Polar Areas
54.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 52944375
ChEMBL ID
CHEMBL1288693
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 nM
   TI
   LI
   LO
   TS