General Information of the Compound
Compound ID
CP0285514
Compound Name
(2-(3-chlorophenoxy)phenyl)-N,N-dimethylmethanamine
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Structure
Formula
C15H16ClNO
Molecular Weight
261.752
Canonical SMILES
CN(C)Cc1ccccc1Oc1cccc(Cl)c1
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InChI
InChI=1S/C15H16ClNO/c1-17(2)11-12-6-3-4-9-15(12)18-14-8-5-7-13(16)10-14/h3-10H,11H2,1-2H3
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InChIKey
BSYKAWMTFFQDNB-UHFFFAOYSA-N
Physicochemical Property
logP
4.1939
Rotatable Bonds
4
Heavy Atom Count
18
Polar Areas
12.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 44455761
ChEMBL ID
CHEMBL257424
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)  2
1
IC50 = 194 nM
   TI
   LI
   LO
   TS
2
IC50 = 910 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)  2
1
IC50 = 50 nM
   TI
   LI
   LO
   TS
2
IC50 = 82 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)  2
1
IC50 = 190 nM
   TI
   LI
   LO
   TS
2
IC50 = 238 nM
   TI
   LI
   LO
   TS