Alendronate sodiumProduct ingredient for Alendronic acid

Name
Alendronate sodium
Drug Entry
Alendronic acid

Alendronic acid is a second generation bisphosphonate that is used for the treatment of some forms of osteoperosis and Paget's diseaseLabel1,5. It functions by preventing resorption of boneLabel1.

Accession Number
DBSALT000315
Structure
Synonyms
Alendronate sodium hydrate / Alendronate sodium trihydrate / Alendronic acid monosodium salt trihydrate / Sodium alendronate trihydrate
UNII
2UY4M2U3RA
CAS Number
121268-17-5
Weight
Average: 325.1237
Monoisotopic: 325.0303635
Chemical Formula
C4H18NNaO10P2
InChI Key
DCSBSVSZJRSITC-UHFFFAOYSA-M
InChI
InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1
IUPAC Name
sodium trihydrate hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate
SMILES
O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O
PubChem Compound
60736
ChemSpider
54739
ChEBI
2566
ChEMBL
CHEMBL2367465
Wikipedia
Alendronic_acid
Predicted Properties
PropertyValueSource
Water Solubility23.7 mg/mLALOGPS
logP-1.2ALOGPS
logP-4.2Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)0.69Chemaxon
pKa (Strongest Basic)9.91Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area164.14 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity46.25 m3·mol-1Chemaxon
Polarizability18.74 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon