BITHIONOL

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC D10AB01 P02BX01
UNII AMT77LS62O
EPA CompTox DTXSID9021342

Structure

InChI Key JFIOVJDNOJYLKP-UHFFFAOYSA-N
Smiles Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChI
InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6Cl4O2S
Molecular Weight 356.06
AlogP 5.86
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 40.46
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Secreted protein
- - 62 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 87
Unclassified protein
- - - - 96-105
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- - - - 96-105
Homo sapiens
- - 62 - 87

Cross References

Resources Reference
ChEBI 3131
ChEMBL CHEMBL290106
DrugBank DB04813
DrugCentral 3032
FDA SRS AMT77LS62O
Guide to Pharmacology 2338
KEGG C07967
PDB B1T
PubChem 2406
SureChEMBL SCHEMBL64385
ZINC ZINC000000608213
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