General Information of the Compound
Compound ID
CP0372823
Compound Name
2-Aminoethyl-5-(3'-(2''-methoxy-5''-fluorophenyl)-1'-butyl)tetrahydrofuran
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Structure
Formula
C17H26FNO2
Molecular Weight
295.398
Canonical SMILES
COc1ccc(F)cc1CCCCC1CCC(CCN)O1
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InChI
InChI=1S/C17H26FNO2/c1-20-17-9-6-14(18)12-13(17)4-2-3-5-15-7-8-16(21-15)10-11-19/h6,9,12,15-16H,2-5,7-8,10-11,19H2,1H3
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InChIKey
KJRMGZKFHBXRRA-UHFFFAOYSA-N
Physicochemical Property
logP
3.4435
Rotatable Bonds
8
Heavy Atom Count
21
Polar Areas
44.48
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: 44590729
ChEMBL ID
CHEMBL460204
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 = 37460 nM
   TI
   LI
   LO
   TS
2
Ki = 3387 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 = 8530 nM
   TI
   LI
   LO
   TS
2
Ki = 4064 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 = 31 nM
   TI
   LI
   LO
   TS
2
Ki = 2 nM
   TI
   LI
   LO
   TS