251
  Mrv1909 09192218172D          

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M  END
> <DATABASE_ID>
DB00251

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)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/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m1/s1

> <INCHI_KEY>
BLSQLHNBWJLIBQ-ZEQKJWHPSA-N

> <FORMULA>
C26H31Cl2N5O3

> <MOLECULAR_WEIGHT>
532.47

> <EXACT_MASS>
531.1803953

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9625076353883271

> <JCHEM_AVERAGE_POLARIZABILITY>
56.59416123916844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)-4-(propan-2-yl)piperazine

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.374220876333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.409370367927888

> <JCHEM_POLAR_SURFACE_AREA>
64.88000000000001

> <JCHEM_REFRACTIVITY>
153.18939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00251

> <SECONDARY_ACCESSION_NUMBERS>
APRD00659

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Terconazole

> <SYNONYMS>
Terconazole

> <PRODUCTS>
Taro-terconazole; Terazol 3; Terazol 3 Dual Pak; Terazol 3 Vaginal Cream 0.8%; Terazol 3 Vaginal Ovules 80mg; Terazol 7; Terazol 7 Vaginal Cream 0.4%; Terconazole; Terconazole Vaginal Cream 0.8%; Zazole

> <INTERNATIONAL_BRANDS>
Terazol

$$$$