MESTRANOL

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Synonyms
Status
Molecule Category Free-form
UNII B2V233XGE7
EPA CompTox DTXSID0020814

Structure

InChI Key IMSSROKUHAOUJS-MJCUULBUSA-N
Smiles C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
InChI
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26O2
Molecular Weight 310.44
AlogP 3.92
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor alpha agonist AGONIST ISBN PubMed Wikipedia
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 200 - - -

Target Conservation

Protein: Estrogen receptor alpha
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831

Related Entries

Cross References

Resources Reference
ChEBI 6784
ChEMBL CHEMBL1201151
DrugBank DB01357
DrugCentral 1714
FDA SRS B2V233XGE7
Human Metabolome Database HMDB0015446
Guide to Pharmacology 7087
KEGG C07618
PharmGKB PA450388
PubChem 6291
SureChEMBL SCHEMBL41391
ZINC ZINC000003815424
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