General Information of the Compound
Compound ID
CP0526487
Compound Name
(rac)-5-Fluoro-3-(4-phenyl-piperidin-1-yl)-1,2,3,4-tetrahydro-naphthalen-2-ol
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Structure
Formula
C21H24FNO
Molecular Weight
325.427
Canonical SMILES
OC1Cc2cccc(F)c2CC1N1CCC(CC1)c1ccccc1
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InChI
InChI=1S/C21H24FNO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2
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InChIKey
KGLFODKWSQEXFG-UHFFFAOYSA-N
Physicochemical Property
logP
3.5334
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
23.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 52941890
ChEMBL ID
CHEMBL1271906
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: PT05156, Vesicular acetylcholine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000868 PC12 Rattus norvegicus (Rat)  1
1
Ki = 10.9 nM
   TI
   LI
   LO
   TS