General Information of the Compound
Compound ID
CP0400887
Compound Name
N-[11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecyl]cyclopropanecarboxamide
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Structure
Formula
C30H51NO3
Molecular Weight
473.742
Canonical SMILES
CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCNC(=O)C2CC2)c1
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InChI
InChI=1S/C30H51NO3/c1-4-5-6-14-19-30(2,3)26-22-27(32)24-28(23-26)34-21-16-13-11-9-7-8-10-12-15-20-31-29(33)25-17-18-25/h22-25,32H,4-21H2,1-3H3,(H,31,33)
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InChIKey
IHTKJFDTRKKPJW-UHFFFAOYSA-N
Physicochemical Property
logP
8.0561
Rotatable Bonds
20
Heavy Atom Count
34
Polar Areas
58.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 118710973
ChEMBL ID
CHEMBL3323695
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 = 2070 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 = 650 nM
   TI
   LI
   LO
   TS