General Information of the Compound
Compound ID
CP0415212
Compound Name
1-(2-(2,3-dihydrobenzofuran-7-yl)-1-phenylethyl)piperazine
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Structure
Formula
C20H24N2O
Molecular Weight
308.425
Canonical SMILES
C(C(N1CCNCC1)c1ccccc1)c1cccc2CCOc12
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InChI
InChI=1S/C20H24N2O/c1-2-5-16(6-3-1)19(22-12-10-21-11-13-22)15-18-8-4-7-17-9-14-23-20(17)18/h1-8,19,21H,9-15H2
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InChIKey
JLTIELDULXFJCW-UHFFFAOYSA-N
Physicochemical Property
logP
2.8105
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
24.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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).

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PubChem ID
CID: 46890394
ChEMBL ID
CHEMBL1083707
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 > 3160 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 = 340 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 = 8 nM
   TI
   LI
   LO
   TS