Zoledronic acid monohydrateProduct ingredient for Zoledronic acid

Name
Zoledronic acid monohydrate
Drug Entry
Zoledronic acid

Zoledronic acid, or CGP 42'446,8 is a third generation, nitrogen containing bisphosphonate similar to ibandronic acid, minodronic acid, and risedronic acid.5 Zoledronic acid is used to treat and prevent multiple forms of osteoporosis, hypercalcemia of malignancy, multiple myeloma, bone metastases from solid tumors, and Paget’s disease of bone.12,13,14 Zoledronic acid was first described in the literature in 1994.8

Zoledronic acid was granted FDA approval on 20 August 2001.12

Accession Number
DBSALT001759
Structure
Thumb
Synonyms
phosphonic acid, (1-hydroxy-2-(1h-imidazol-1-yl)ethylidene)bis-, monohydrate / Zoledronic / Zoledronic acid / Zoledronic acid hydrate
UNII
6XC1PAD3KF
CAS Number
165800-06-6
Weight
Average: 290.105
Monoisotopic: 290.00688935
Chemical Formula
C5H12N2O8P2
InChI Key
FUXFIVRTGHOMSO-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2O7P2.H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);1H2
IUPAC Name
[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid hydrate
SMILES
O.OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
ChemSpider
108490
Predicted Properties
PropertyValueSource
Water Solubility3.27 mg/mLALOGPS
logP-0.93ALOGPS
logP-3.9ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)0.66ChemAxon
pKa (Strongest Basic)6.67ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.11 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.16 m3·mol-1ChemAxon
Polarizability20.11 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon