ALLYLESTRENOL

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: G03DC01
UNII: I47VB5DZ8O

Structure
InChI Key ATXHVCQZZJYMCF-XZCODKSBSA-N
Smile C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCCC4[C@H]3CC[C@@]21C
InChI
InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16?,17-,18-,19+,20+,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H32O
Molecular Weight 300.49
AlogP 5.26
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 22.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Estrogen receptor agonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 7.545
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -8.51-2.16

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2105618
FDA SRS I47VB5DZ8O
PubChem 70695647
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