General Information of the Compound
Compound ID
CP0534221
Compound Name
[3-methoxy-2-(octylcarbamoyloxy)propyl] N-octylcarbamate
    Show/Hide
Structure
Formula
C22H44N2O5
Molecular Weight
416.603
Canonical SMILES
CCCCCCCCNC(=O)OCC(COC)OC(=O)NCCCCCCCC
    Show/Hide
InChI
InChI=1S/C22H44N2O5/c1-4-6-8-10-12-14-16-23-21(25)28-19-20(18-27-3)29-22(26)24-17-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H,23,25)(H,24,26)
    Show/Hide
InChIKey
VMVPSAHSESRTIT-UHFFFAOYSA-N
Physicochemical Property
logP
5.1748
Rotatable Bonds
19
Heavy Atom Count
29
Polar Areas
85.89
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71449940
ChEMBL ID
CHEMBL2172443
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS