General Information of the Compound
Compound ID
CP0523521
Compound Name
[5-[2-(2,4-dichlorophenoxy)ethoxy]-6-iodopyridin-2-yl]methanol
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Structure
Formula
C14H12Cl2INO3
Molecular Weight
440.064
Canonical SMILES
OCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(I)n1
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InChI
InChI=1S/C14H12Cl2INO3/c15-9-1-3-12(11(16)7-9)20-5-6-21-13-4-2-10(8-19)18-14(13)17/h1-4,7,19H,5-6,8H2
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InChIKey
IZJSTXREMAZROG-UHFFFAOYSA-N
Physicochemical Property
logP
3.9431
Rotatable Bonds
6
Heavy Atom Count
21
Polar Areas
51.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 57395254
ChEMBL ID
CHEMBL1933155
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: PT01779, Sphingosine 1-phosphate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 287 nM
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