doxercalciferol

Ligand id: 2790

Name: doxercalciferol

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 40.46
Molecular weight 412.33
XLogP 8.69
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
Approved drug? Yes (FDA (2000))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
International Nonproprietary Names
INN number INN
7878 doxercalciferol
Synonyms
1α-hydroxyvitamin D2 | 1αOHD2  | 1-α-hydroxyergocalciferol
Comments
Doxercalciferol is a synthetic analogue of vitamin D2 (ergocalciferol).
Database Links
CAS Registry No. 54573-75-0 (source: Scifinder)
ChEBI CHEBI:4712
ChEMBL Ligand CHEMBL1200810
GtoPdb PubChem SID 135651481
PubChem CID 5281107
RCSB PDB Ligand V2H
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Wikipedia Doxercalciferol

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Tocris
Doxercalciferol
Cat. No. 3206