Mrv0541 08221314172D          

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M  END
> <DATABASE_ID>
DBSALT000085

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.[H][C@@](CCN(C(C)C)C(C)C)(C1=CC=CC=C1)C1=C(OC(=O)C(C)C)C=CC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H37NO3.C4H4O4/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;5-3(6)1-2-4(7)8/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m1./s1

> <INCHI_KEY>
MWHXMIASLKXGBU-RNCYCKTQSA-N

> <FORMULA>
C30H41NO7

> <MOLECULAR_WEIGHT>
527.649

> <EXACT_MASS>
527.288302671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997692981560675

> <JCHEM_AVERAGE_POLARIZABILITY>
48.32191455132519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; 2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl 2-methylpropanoate

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.698894813000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.983366375423818

> <JCHEM_PKA_STRONGEST_BASIC>
10.636868002290807

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
124.08479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000085

> <NAME>
Fesoterodine fumarate

> <DRUG_DRUGBANK_ID>
DB06702

> <DRUG_NAME>
Fesoterodine

> <CAS_NUMBER>
286930-03-8

> <UNII>
EOS72165S7

$$$$