General Information of the Compound
Compound ID
CP0254767
Compound Name
6-iodo-3-nitro-2-(trifluoromethyl)-2H-chromene
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Formula
C10H5F3INO3
Molecular Weight
371.052
Canonical SMILES
[O-][N+](=O)C1=Cc2cc(I)ccc2OC1C(F)(F)F
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InChI
InChI=1S/C10H5F3INO3/c11-10(12,13)9-7(15(16)17)4-5-3-6(14)1-2-8(5)18-9/h1-4,9H
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InChIKey
OPOOLSURVZPHRO-UHFFFAOYSA-N
Physicochemical Property
logP
3.2321
Rotatable Bonds
1
Heavy Atom Count
18
Polar Areas
52.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
18

"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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ChEMBL ID
CHEMBL4875858
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: PT02796, P2Y purinoceptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 4000 nM
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