Mrv1909 09202119542D          

 49 55  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB01167

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1

> <INCHI_KEY>
VHVPQPYKVGDNFY-ZPGVKDDISA-N

> <FORMULA>
C35H38Cl2N8O4

> <MOLECULAR_WEIGHT>
705.633

> <EXACT_MASS>
704.239307158

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.988903761341721

> <JCHEM_AVERAGE_POLARIZABILITY>
74.49827957634713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
7.311371119666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9140674866982224

> <JCHEM_POLAR_SURFACE_AREA>
100.78999999999999

> <JCHEM_REFRACTIVITY>
200.39999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
itraconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01167

> <SECONDARY_ACCESSION_NUMBERS>
APRD00040

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Itraconazole

> <SYNONYMS>
(±)-1-SEC-BUTYL-4-(P-(4-(P-(((2R*,4S*)-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-1-PIPERAZINYL)PHENYL)-.DELTA.(SUP 2)-1,2,4-TRIAZOLIN-5-ONE; 3H-1,2,4-TRIAZOL-3-ONE, 4-(4-(4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-1-PIPERAZINYL)PHENYL)-2,4-DIHYDRO-2-(1-METHYLPROPYL)-; Itraconazol; Itraconazole; ITRACONAZOLE COMPONENT OF SUBA-ITRACONAZOLE; Itraconazolum; Oriconazole

> <PRODUCTS>
Ciclopirox 3% / Itraconazole 5% / Urea 20%; Fluconazole 4% / Ibuprofen 2% / Itraconazole 1% / Terbinafine HCl 4%; Itraconazole; Itraconazole Oral; Jamp Itraconazole Oral Solution; Mint-itraconazole; Odan Itraconazole; Onmel; Sporanox; Tolsura

> <INTERNATIONAL_BRANDS>
Itrizole; Oriconazole; Sporal

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