THYMOQUINONE

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Synonyms
Status
Molecule Category Free-form
UNII O60IE26NUF
EPA CompTox DTXSID9060079

Structure

InChI Key KEQHJBNSCLWCAE-UHFFFAOYSA-N
Smiles CC1=CC(=O)C(C(C)C)=CC1=O
InChI
InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.2
AlogP 1.67
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 12.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -0.33-7.9
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 98.24-126.43
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 98.24-126.43
Electrophorus electricus
- - - - 7.9
Equus caballus
- - - -
Homo sapiens
300-300 - - - -

Cross References

Resources Reference
ChEBI 113532
ChEMBL CHEMBL1672002
FDA SRS O60IE26NUF
Human Metabolome Database HMDB0034732
PDB IMW
PubChem 10281
SureChEMBL SCHEMBL542535
ZINC ZINC000000164367
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