Ligand id: 6782

Name: digitoxin

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 7
Topological polar surface area 182.83
Molecular weight 764.43
XLogP 3.42
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Templeton JF, Ling Y, Zeglam TH, LaBella FS. (1993)
Synthesis of 20-hydroxy-, 20-amino-, and 20-nitro-14-hydroxy-21-nor-5 beta,14 beta-pregnane C-3 glycosides and related derivatives: structure-activity relationships of pregnanes that bind to the digitalis receptor.
J. Med. Chem., 36 (1): 42-5. [PMID:8421289]