TRIOXSALEN

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII Y6UY8OV51T
EPA CompTox DTXSID3023716

Structure

InChI Key FMHHVULEAZTJMA-UHFFFAOYSA-N
Smiles Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChI
InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O3
Molecular Weight 228.25
AlogP 3.46
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 17.0

Pharmacology

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 2.42-14.28
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 86.89-103.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 86.89-103.1
Electrophorus electricus
- - - - 14.28
Equus caballus
- - - - 2.42
Glycine max
- - - - 40
Homo sapiens
940 - - - -

Cross References

Resources Reference
ChEBI 28329
ChEMBL CHEMBL1475
DrugBank DB04571
DrugCentral 2759
FDA SRS Y6UY8OV51T
Human Metabolome Database HMDB0015575
KEGG C09314
PubChem 5585
SureChEMBL SCHEMBL1252
ZINC ZINC000000002226
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