General Information of the Compound
Compound ID
CP0470459
Compound Name
N-benzyl-2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
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Structure
Formula
C24H30FNO
Molecular Weight
367.508
Canonical SMILES
Fc1ccc(cc1)[C@]1(CCNCc2ccccc2)CCOC2(CCCC2)C1
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InChI
InChI=1S/C24H30FNO/c25-22-10-8-21(9-11-22)23(14-16-26-18-20-6-2-1-3-7-20)15-17-27-24(19-23)12-4-5-13-24/h1-3,6-11,26H,4-5,12-19H2/t23-/m1/s1
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InChIKey
NBXSEADGQTYSNU-HSZRJFAPSA-N
Physicochemical Property
logP
5.3666
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
27

"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: 68314305
ChEMBL ID
CHEMBL2443263
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 31.62 nM
   TI
   LI
   LO
   TS
2
EC50 = 398.11 nM
   TI
   LI
   LO
   TS