872
  Mrv0541 02231215042D          

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M  END
> <DATABASE_ID>
DB00872

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1

> <INCHI_IDENTIFIER>
InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

> <INCHI_KEY>
IKENVDNFQMCRTR-UHFFFAOYSA-N

> <FORMULA>
C32H26N4O2

> <MOLECULAR_WEIGHT>
498.5744

> <EXACT_MASS>
498.205576096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1442598212390716

> <JCHEM_AVERAGE_POLARIZABILITY>
55.51269498872905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2(6),3,10,12-pentaene-9-carbonyl}phenyl)-[1,1'-biphenyl]-2-carboxamide

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.437165417333334

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.349329964152055

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.527377509572448

> <JCHEM_PKA_STRONGEST_BASIC>
6.226804504631476

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
150.83429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00872

> <SECONDARY_ACCESSION_NUMBERS>
APRD01302

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Conivaptan

> <SYNONYMS>
4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide; Conivaptan

> <PRODUCTS>
Vaprisol; Vaprisol Dextrose In Plastic Container

> <SALTS>
Conivaptan hydrochloride

$$$$