General Information of the Compound
Compound ID
CP0453792
Compound Name
tetrahydrofuranyl ethylamine, 24
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Structure
Formula
C16H24FNO2
Molecular Weight
281.371
Canonical SMILES
CNCCC1CCC(CCc2cc(F)ccc2OC)O1
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InChI
InChI=1S/C16H24FNO2/c1-18-10-9-15-7-6-14(20-15)5-3-12-11-13(17)4-8-16(12)19-2/h4,8,11,14-15,18H,3,5-7,9-10H2,1-2H3
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InChIKey
NTTIJAHCUAQKMW-UHFFFAOYSA-N
Physicochemical Property
logP
2.924
Rotatable Bonds
7
Heavy Atom Count
20
Polar Areas
30.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 25258809
SID: 58092971
ChEMBL ID
CHEMBL473966
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 > 100000 nM
   TI
   LI
   LO
   TS
2
Ki = 66988 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 = 20370 nM
   TI
   LI
   LO
   TS
2
Ki = 19332 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 = 18.4 nM
   TI
   LI
   LO
   TS
2
Ki = 21.2 nM
   TI
   LI
   LO
   TS