Mrv1572004221606152D          

 38 40  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT001227

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H

> <INCHI_KEY>
RRJFVPUCXDGFJB-UHFFFAOYSA-N

> <FORMULA>
C32H40ClNO4

> <MOLECULAR_WEIGHT>
538.13

> <EXACT_MASS>
537.2645865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.58532611069032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid hydrochloride

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
2.9385009869991623

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195642345960557

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.040438214053872

> <JCHEM_PKA_STRONGEST_BASIC>
9.010501448307204

> <JCHEM_POLAR_SURFACE_AREA>
81.0

> <JCHEM_REFRACTIVITY>
147.98460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fexofenadine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001227

> <NAME>
Fexofenadine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00950

> <DRUG_NAME>
Fexofenadine

> <CAS_NUMBER>
153439-40-8

> <UNII>
2S068B75ZU

$$$$