Mrv1909 12152018162D          

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    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16234

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC(CC2=C(NC(=O)NC2=O)[C@H]2CC[C@@H](CC2)C2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23F3N2O2/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18H,9-12,14H2,(H2,28,29,30,31)/t17-,18-

> <INCHI_KEY>
GVVUZBSCYAVFTI-IYARVYRRSA-N

> <FORMULA>
C24H23F3N2O2

> <MOLECULAR_WEIGHT>
428.455

> <EXACT_MASS>
428.171162478

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003405609642807924

> <JCHEM_AVERAGE_POLARIZABILITY>
42.523785301180204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1r,4r)-4-phenylcyclohexyl]-5-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.376851701333335

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.068400333823586

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.466334728539591

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0860062837829405

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
112.45520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16234

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Miricorilant

> <SYNONYMS>
Miricorilant

$$$$