General Information of the Compound
Compound ID
CP0527753
Compound Name
5-hydroxy-5-(methoxymethyl)-4-methylfuran-2-one
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Structure
Formula
C7H10O4
Molecular Weight
158.153
Canonical SMILES
COCC1(O)OC(=O)C=C1C
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InChI
InChI=1S/C7H10O4/c1-5-3-6(8)11-7(5,9)4-10-2/h3,9H,4H2,1-2H3
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InChIKey
URFTVIJCFDWODA-UHFFFAOYSA-N
Physicochemical Property
logP
-0.1755
Rotatable Bonds
2
Heavy Atom Count
11
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
11

"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: 71664794
ChEMBL ID
CHEMBL2331735
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: PT01718, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 > 20000 nM
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   LI
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