General Information of the Compound
Compound ID
CP0432932
Compound Name
12-(2-hexyl-5-hydroxy-phenoxy)-dodecanoic acid(2-hydroxy-ethyl)-amide
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Structure
Formula
C26H45NO4
Molecular Weight
435.649
Canonical SMILES
CCCCCCc1c(O)cccc1OCCCCCCCCCCCC(=O)NCCO
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InChI
InChI=1S/C26H45NO4/c1-2-3-4-12-16-23-24(29)17-15-18-25(23)31-22-14-11-9-7-5-6-8-10-13-19-26(30)27-20-21-28/h15,17-18,28-29H,2-14,16,19-22H2,1H3,(H,27,30)
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InChIKey
XPJFBDPWHWLIOG-UHFFFAOYSA-N
Physicochemical Property
logP
5.9033
Rotatable Bonds
20
Heavy Atom Count
31
Polar Areas
78.79
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 44424086
ChEMBL ID
CHEMBL228508
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)  1
1
Ki = 170 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)  1
1
Ki = 1420 nM
   TI
   LI
   LO
   TS