General Information of the Compound
Compound ID
CP0387620
Compound Name
3-[(2-ethoxyphenoxy)-piperidin-4-ylmethyl]pyridine
    Show/Hide
Structure
Formula
C19H24N2O2
Molecular Weight
312.413
Canonical SMILES
CCOc1ccccc1OC(C1CCNCC1)c1cccnc1
    Show/Hide
InChI
InChI=1S/C19H24N2O2/c1-2-22-17-7-3-4-8-18(17)23-19(15-9-12-20-13-10-15)16-6-5-11-21-14-16/h3-8,11,14-15,19-20H,2,9-10,12-13H2,1H3
    Show/Hide
InChIKey
XXHZUORXKGMGAL-UHFFFAOYSA-N
Physicochemical Property
logP
3.6
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
43.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 45269726
ChEMBL ID
CHEMBL549761
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 2920 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 80 nM
   TI
   LI
   LO
   TS