Mrv0541 02241203522D          

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M  END
> <DATABASE_ID>
DB05667

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1

> <INCHI_KEY>
XMAYWYJOQHXEEK-ZEQKJWHPSA-N

> <FORMULA>
C26H28Cl2N4O4

> <MOLECULAR_WEIGHT>
531.431

> <EXACT_MASS>
530.148760818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.20953704718834593

> <JCHEM_AVERAGE_POLARIZABILITY>
54.66676747855721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.191597861333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.4224910616464514

> <JCHEM_POLAR_SURFACE_AREA>
69.06

> <JCHEM_REFRACTIVITY>
138.06719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05667

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levoketoconazole

> <SYNONYMS>
Levoketoconazole

> <PRODUCTS>
Recorlev

$$$$