Mrv1909 08312218372D          

 33 35  0  0  1  0            999 V2000
    6.5937   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -0.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8792   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    1.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3263    0.7276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    1.7672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    0.1979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0226   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7371   -0.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0226   -1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16906

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CCCOC1=CC=CC=C1CN1C(C)=CN=C1C1=CC=C(C=C1)C(F)(F)F)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1

> <INCHI_KEY>
FMOPHFSPINWSOV-QGZVFWFLSA-N

> <FORMULA>
C25H27F3N2O3

> <MOLECULAR_WEIGHT>
460.497

> <EXACT_MASS>
460.197377226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8296701202134326

> <JCHEM_AVERAGE_POLARIZABILITY>
46.00915993777179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-methyl-6-[2-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
4.695267744621235

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.210250136737986

> <JCHEM_PKA_STRONGEST_BASIC>
6.310874034068328

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
130.49990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-methyl-6-[2-({5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl}methyl)phenoxy]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16906

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bocidelpar

> <SYNONYMS>
Hexanoic acid, 3-methyl-6-(2-((5-methyl-2-(4-(trifluoromethyl)phenyl)-1h-imidazol-1-yl)methyl)phenoxy)-, (3r)-

> <SALTS>
Bocidelpar sulfate

$$$$