General Information of the Compound
Compound ID
CP0088567
Compound Name
(+)-trans-(4-fluorophenyl)(1-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl)methanone
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Structure
Formula
C22H24FNO2
Molecular Weight
353.437
Canonical SMILES
O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1
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InChI
InChI=1S/C22H24FNO2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14H2/t20-,21-/m1/s1
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InChIKey
NIXIHSCMKWWEOU-NHCUHLMSSA-N
Physicochemical Property
logP
3.2487
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 25233586
SID: 57585548
ChEMBL ID
CHEMBL473129
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: PT02273, Vesicular acetylcholine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000868 PC12 Rattus norvegicus (Rat)  1
1
Ki = 2.7 nM
   TI
   LI
   LO
   TS
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 = 24.4 nM
   TI
   LI
   LO
   TS