nomegestrol   Click here for help

GtoPdb Ligand ID: 11245

Approved drug
nomegestrol is an approved drug (UK (2011))
Compound class: Synthetic organic
Comment: Nomegestrol (as the acetate) is a progestin that is used in hormonal medications and oral contraceptives.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 54.37
Molecular weight 328.2
XLogP 2.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CC[C@H]2C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
Isomeric SMILES O=C1CC[C@H]2C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1
InChI Key KZUIYQJTUIACIG-YBZCJVABSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (UK (2011))
Database Links Click here for help
CAS Registry No. 58691-88-6 (source: ChemIDplus)
ChEMBL Ligand CHEMBL2105722
DrugBank Ligand DB11636
DrugCentral Ligand 4567
GtoPdb PubChem SID 434122305
PubChem CID 68783
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