calcifediol

Ligand id: 6921

Name: calcifediol

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 40.46
Molecular weight 400.33
XLogP 7.93
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
Approved drug? Yes (FDA (2016))
IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
International Nonproprietary Names
INN number INN
3057 calcifediol
Synonyms
25-hydroxyvitamin D3 | calcidiol | Calderol | Ryaldee® | U-32070E
Database Links
CAS Registry No. 19356-17-3 (source: Scifinder)
ChEBI CHEBI:17933
ChEMBL Ligand CHEMBL1040
DrugBank Ligand DB00146
PubChem CID 5283731
RCSB PDB Ligand VDY
Search Google for chemical match using the InChIKey JWUBBDSIWDLEOM-DTOXIADCSA-N
Search Google for chemicals with the same backbone JWUBBDSIWDLEOM
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Search UniChem for chemical match using the InChIKey JWUBBDSIWDLEOM-DTOXIADCSA-N
Search UniChem for chemicals with the same backbone JWUBBDSIWDLEOM
Wikipedia Calcidiol
Comments
25-hydroxyvitamin D3 is the major circulating metabolite of 25-hydroxyvitamin D. Calcifediol is the WHO INN for the same compound.