General Information of the Compound
Compound ID
CP0127622
Compound Name
1-(6-fluorospiro[chroman-2,4'-piperidine]-1'-yl)-3-phenylpropan-1-one
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Structure
Formula
C22H24FNO2
Molecular Weight
353.437
Canonical SMILES
Fc1ccc2OC3(CCN(CC3)C(=O)CCc3ccccc3)CCc2c1
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InChI
InChI=1S/C22H24FNO2/c23-19-7-8-20-18(16-19)10-11-22(26-20)12-14-24(15-13-22)21(25)9-6-17-4-2-1-3-5-17/h1-5,7-8,16H,6,9-15H2
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InChIKey
DZCNPAGZPPBTBP-UHFFFAOYSA-N
Physicochemical Property
logP
4.1447
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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: 44583356
ChEMBL ID
CHEMBL447085
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: PT01103, Bifunctional epoxide hydrolase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7 nM