prednisone   Click here for help

GtoPdb Ligand ID: 7096

Synonyms: Lodotra® | Sterapred®
Approved drug Immunopharmacology Ligand
prednisone is an approved drug (FDA (1955))
Compound class: Synthetic organic
Comment: Prednisone is a synthetic corticosteroid.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 91.67
Molecular weight 358.18
XLogP 0.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C
Isomeric SMILES OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChI Key XOFYZVNMUHMLCC-ZPOLXVRWSA-N
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Molecular structure representations generated using Open Babel