ESTRONE SULFURIC ACID

Search structure
Synonyms:
Status: Approved (1977)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: QTL48N278K

Structure
InChI Key JKKFKPJIXZFSSB-CBZIJGRNSA-N
Smile 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
- 7600-7600 - 60000 12
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 10
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - 57544-58000 -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 17474
ChEMBL CHEMBL494753
DrugBank DB04574
DrugCentral 4857
EPA CompTox DTXSID50891501
FDA SRS QTL48N278K
Human Metabolome Database HMDB0001425
Guide to Pharmacology 4749
KEGG C02538
SureChEMBL SCHEMBL22846
ZINC ZINC000003876186
CONTENTS