ESTRONE SULFURIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII QTL48N278K
EPA CompTox DTXSID50891501

Structure

InChI Key JKKFKPJIXZFSSB-CBZIJGRNSA-N
Smiles C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChI
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22O5S
Molecular Weight 350.44
AlogP 3.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 80.67
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 12
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 10.1-98.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 10.1-98.1
Rattus norvegicus
- - - - 52

Cross References

Resources Reference
ChEBI 17474
ChEMBL CHEMBL494753
DrugBank DB04574
DrugCentral 4857
FDA SRS QTL48N278K
Human Metabolome Database HMDB0001425
Guide to Pharmacology 4749
KEGG C02538
SureChEMBL SCHEMBL22846
ZINC ZINC000003876186
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