General Information of the Compound
Compound ID
CP0483767
Compound Name
4-(Methoxymethyl)-3-(6-methoxynaphthalen-2-yl)pyridine
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Structure
Formula
C18H17NO2
Molecular Weight
279.339
Canonical SMILES
COCc1ccncc1-c1ccc2cc(OC)ccc2c1
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InChI
InChI=1S/C18H17NO2/c1-20-12-16-7-8-19-11-18(16)15-4-3-14-10-17(21-2)6-5-13(14)9-15/h3-11H,12H2,1-2H3
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InChIKey
KEAUPIRQRIXNOR-UHFFFAOYSA-N
Physicochemical Property
logP
4.0568
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
31.35
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 25034492
SID: 56385313
ChEMBL ID
CHEMBL500676
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: PT03119, Cytochrome P450 11B1, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 435 nM
   TI
   LI
   LO
   TS
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2.2 nM
   TI
   LI
   LO
   TS