Mrv0541 08221314232D          

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M  END
> <DATABASE_ID>
DBSALT000110

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.OC(=NC1CCN(CCCCC2(C(O)=NCC(F)(F)F)C3=CC=CC=C3C3=CC=CC=C23)CC1)C1=CC=CC=C1C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C39H37F6N3O2.CH4O3S/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45;1-5(2,3)4/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49);1H3,(H,2,3,4)

> <INCHI_KEY>
QKVKOFVWUHNEBX-UHFFFAOYSA-N

> <FORMULA>
C40H41F6N3O5S

> <MOLECULAR_WEIGHT>
789.826

> <EXACT_MASS>
789.267111357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8119294363764342

> <JCHEM_AVERAGE_POLARIZABILITY>
69.89855343082172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{4-[4-({hydroxy[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]methylidene}amino)piperidin-1-yl]butyl}-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboximidic acid; methanesulfonic acid

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
6.794583317287291

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
7.659325640880543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.456748263983935

> <JCHEM_PKA_STRONGEST_BASIC>
9.580547634089653

> <JCHEM_POLAR_SURFACE_AREA>
68.42

> <JCHEM_REFRACTIVITY>
193.3856

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000110

> <NAME>
Lomitapide mesylate

> <DRUG_DRUGBANK_ID>
DB08827

> <DRUG_NAME>
Lomitapide

> <CAS_NUMBER>
202914-84-9

> <UNII>
X4S83CP54E

$$$$