General Information of the Compound
Compound ID
CP0328621
Compound Name
2-(2-chloro-5-fluorophenoxy)-3-(piperidin-4-yl)pyridine
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Structure
Formula
C16H16ClFN2O
Molecular Weight
306.768
Canonical SMILES
Fc1ccc(Cl)c(Oc2ncccc2C2CCNCC2)c1
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InChI
InChI=1S/C16H16ClFN2O/c17-14-4-3-12(18)10-15(14)21-16-13(2-1-7-20-16)11-5-8-19-9-6-11/h1-4,7,10-11,19H,5-6,8-9H2
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InChIKey
HMSJPIAQQVBQMP-UHFFFAOYSA-N
Physicochemical Property
logP
4.1334
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
34.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 46230756
ChEMBL ID
CHEMBL598560
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
Ki > 6220 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
Ki = 247 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
Ki = 251 nM
   TI
   LI
   LO
   TS