General Information of the Compound
Compound ID
CP0387373
Compound Name
1-[2-(3-phenylphenoxy)ethyl]piperidine
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Structure
Formula
C19H23NO
Molecular Weight
281.399
Canonical SMILES
C(CN1CCCCC1)Oc1cccc(c1)-c1ccccc1
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InChI
InChI=1S/C19H23NO/c1-3-8-17(9-4-1)18-10-7-11-19(16-18)21-15-14-20-12-5-2-6-13-20/h1,3-4,7-11,16H,2,5-6,12-15H2
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InChIKey
KTFWIJYXMMXKLO-UHFFFAOYSA-N
Physicochemical Property
logP
4.2183
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
12.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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: 58483782
ChEMBL ID
CHEMBL4287392
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: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  2
1
IC50 = 9100 nM
   TI
   LI
   LO
   TS
2
IC50 = 13700 nM
   TI
   LI
   LO
   TS