megestrol   

GtoPdb Ligand ID: 9128

Synonyms: Chronopil | Magestin | Megace® | megestryl acetate
megestrol is an approved drug (FDA (1971))
Compound class: Synthetic organic
Comment: Megestrol (commonly administered as the acetate ester: PubChem CID 11683) is a synthetic derivative of the female sex hormone progesterone. It has anti-estrogenic and antineoplastic activity.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 54.37
Molecular weight 342.22
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1CCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(O)C(=O)C)C)C)C
Isomeric SMILES O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)C
InChI InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1
InChI Key VXIMPSPISRVBPZ-NWUMPJBXSA-N
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Molecular structure representations generated using Open Babel