General Information of the Compound
Compound ID
CP0333970
Compound Name
1,2-Di-furan-2-yl-ethane-1,2-dione
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Structure
Formula
C10H6O4
Molecular Weight
190.154
Canonical SMILES
O=C(C(=O)c1ccco1)c1ccco1
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InChI
InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H
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InChIKey
SXPUVBFQXJHYNS-UHFFFAOYSA-N
CAS
594872-19-2
492-94-4
Physicochemical Property
logP
1.9382
Rotatable Bonds
3
Heavy Atom Count
14
Polar Areas
60.42
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
14

"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: 68119
SID: 15923468
ChEMBL ID
CHEMBL371181
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: PT02235, Cocaine esterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 8000 nM
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