Dapagliflozin propanediol monohydrateProduct ingredient for Dapagliflozin

Name
Dapagliflozin propanediol monohydrate
Drug Entry
Dapagliflozin

Dapagliflozin is a sodium-glucose cotransporter 2 inhibitor indicated for managing diabetes mellitus type 21. When combined with diet and exercise in adults, dapagliflozin helps to improve glycemic control by inhibiting glucose resorption in the proximal tubule of the nephron and causing glycosuria1. Dapagliflozin was approved by the FDA on Jan 08, 20143.

Accession Number
DBSALT001101
Structure
Thumb
Synonyms
Dapagliflozin compound with (2s)-1,2-propanediol hydrate / Dapagliflozin propanediol / Dapagliflozin propylene glycolate hydrate
External IDs
BMS-512148-05
UNII
887K2391VH
CAS Number
960404-48-2
Weight
Average: 502.99
Monoisotopic: 502.1969604
Chemical Formula
C24H35ClO9
InChI Key
GOADIQFWSVMMRJ-UPGAGZFNSA-N
InChI
InChI=1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1
IUPAC Name
(2S)-propane-1,2-diol (2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
SMILES
ChemSpider
28529466
ChEBI
85079
ChEMBL
CHEMBL2103802
Predicted Properties
PropertyValueSource
Water Solubility0.173 mg/mLALOGPS
logP2.52ALOGPS
logP2.11ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)12.57ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity104.93 m3·mol-1ChemAxon
Polarizability42.53 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon