Mrv0541 02231217572D          

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M  END
> <DATABASE_ID>
DB04855

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3

> <INCHI_KEY>
ZQTNQVWKHCQYLQ-UHFFFAOYSA-N

> <FORMULA>
C31H44N2O5S

> <MOLECULAR_WEIGHT>
556.756

> <EXACT_MASS>
556.297093218

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9929697471399417

> <JCHEM_AVERAGE_POLARIZABILITY>
66.05334860306354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
5.181386837074793

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.181579162568708

> <JCHEM_PKA_STRONGEST_BASIC>
10.309280292807985

> <JCHEM_POLAR_SURFACE_AREA>
88.85

> <JCHEM_REFRACTIVITY>
158.12839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04855

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dronedarone

> <SYNONYMS>
Dronedarona; Dronedarone; N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide; N-(2-butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide

> <PRODUCTS>
Asn-dronedarone; Multaq

> <SALTS>
Dronedarone hydrochloride

$$$$