ETHISTERONE

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Synonyms
Status
Molecule Category Free-form
ATC G03DC04
UNII P201BVY1MJ
EPA CompTox DTXSID2023016

Structure

InChI Key CHNXZKVNWQUJIB-CEGNMAFCSA-N
Smiles C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28O2
Molecular Weight 312.45
AlogP 3.88
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 37.3
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Secreted protein
- - 1.66 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 95.89-96.11
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 95.89-96.11
Homo sapiens
- - 1.66 - -

Related Entries

Cross References

Resources Reference
ChEBI 34749
ChEMBL CHEMBL241694
DrugCentral 1084
FDA SRS P201BVY1MJ
Human Metabolome Database HMDB0060580
KEGG C14487
PubChem 5284557
SureChEMBL SCHEMBL24475
ZINC ZINC000003881635
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