Mycophenolate mofetil hydrochlorideProduct ingredient for Mycophenolate mofetil

Name
Mycophenolate mofetil hydrochloride
Drug Entry
Mycophenolate mofetil

Mycophenolate mofetil is the 2-morpholinoethyl ester of mycophenolic acid (MPA), an immunosuppressive agent, inosine monophosphate dehydrogenase (IMPDH) inhibitor.

Accession Number
DBSALT001477
Structure
Thumb
Synonyms
Mycophenolate mofetil HCl
UNII
UXH81S8ZVB
CAS Number
116680-01-4
Weight
Average: 469.96
Monoisotopic: 469.1867301
Chemical Formula
C23H32ClNO7
InChI Key
OWLCGJBUTJXNOF-HDNKIUSMSA-N
InChI
InChI=1S/C23H31NO7.ClH/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3;/h4,26H,5-14H2,1-3H3;1H/b15-4+;
IUPAC Name
2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate hydrochloride
SMILES
Cl.COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
External Links
ChemSpider
4945251
ChEMBL
CHEMBL1200955
Wikipedia
Mycophenolic_acid
Predicted Properties
PropertyValueSource
Water Solubility0.095 mg/mLALOGPS
logP2.17ALOGPS
logP3.47ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)6.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area94.53 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity117.1 m3·mol-1ChemAxon
Polarizability45.79 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon