Mrv1652312081619472D          

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M  END
> <DATABASE_ID>
DBSALT001477

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C

> <INCHI_IDENTIFIER>
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+;

> <INCHI_KEY>
OWLCGJBUTJXNOF-HDNKIUSMSA-N

> <FORMULA>
C23H32ClNO7

> <MOLECULAR_WEIGHT>
469.96

> <EXACT_MASS>
469.1867301

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.79155489716008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
3.4736355743333323

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.381225803038422

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.758820411890762

> <JCHEM_PKA_STRONGEST_BASIC>
6.19460672398686

> <JCHEM_POLAR_SURFACE_AREA>
94.53000000000002

> <JCHEM_REFRACTIVITY>
117.09609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mycophenolate mofetil hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001477

> <NAME>
Mycophenolate mofetil hydrochloride

> <DRUG_DRUGBANK_ID>
DB00688

> <DRUG_NAME>
Mycophenolate mofetil

> <CAS_NUMBER>
116680-01-4

> <UNII>
UXH81S8ZVB

$$$$