Mrv1909 12021903402D          

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M  END
> <DATABASE_ID>
DB13091

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)

> <INCHI_KEY>
FDBWMYOFXWMGEY-UHFFFAOYSA-N

> <FORMULA>
C28H41N3O3

> <MOLECULAR_WEIGHT>
467.6434

> <EXACT_MASS>
467.314792193

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.37735364591448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[2-(diethylamino)ethoxy]phenyl}-2-(phenylformamido)-N,N-dipropylpropanamide

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.724295477333335

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.264411423707248

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.036326933860881

> <JCHEM_PKA_STRONGEST_BASIC>
9.319727951293874

> <JCHEM_POLAR_SURFACE_AREA>
61.88000000000001

> <JCHEM_REFRACTIVITY>
139.37089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13091

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tiropramide

> <SYNONYMS>
Tiropramida; Tiropramide; Tiropramidum

> <SALTS>
Tiropramide hydrochloride

$$$$