General Information of the Compound
Compound ID
CP0471806
Compound Name
3,6-Dichloro-2-(2,4,6-trimethyl-phenyl)-chromen-4-one
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Structure
Formula
C18H14Cl2O2
Molecular Weight
333.214
Canonical SMILES
Cc1cc(C)c(c(C)c1)-c1oc2ccc(Cl)cc2c(=O)c1Cl
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InChI
InChI=1S/C18H14Cl2O2/c1-9-6-10(2)15(11(3)7-9)18-16(20)17(21)13-8-12(19)4-5-14(13)22-18/h4-8H,1-3H3
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InChIKey
MFVRBRLUUQLTAK-UHFFFAOYSA-N
CAS
13179-05-0
Physicochemical Property
logP
5.69206
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
30.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 252744
ChEMBL ID
CHEMBL74248
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5240 nM
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   LI
   LO
   TS