Mrv1652310211600232D          

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M  END
> <DATABASE_ID>
DB12435

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=C(O)C(=CC=C1SCCCOC1=C(CCC)C(OCCCC(O)=O)=C(C=C1)C(C)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)

> <INCHI_KEY>
KPWYNAGOBXLMSE-UHFFFAOYSA-N

> <FORMULA>
C29H38O7S

> <MOLECULAR_WEIGHT>
530.68

> <EXACT_MASS>
530.233824738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.79473332081154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-acetyl-3-{3-[(4-acetyl-3-hydroxy-2-propylphenyl)sulfanyl]propoxy}-2-propylphenoxy)butanoic acid

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
6.314527474333332

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.509911707507307

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7702347312365174

> <JCHEM_PKA_STRONGEST_BASIC>
-4.577536396632407

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
147.55880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tipelukast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12435

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tipelukast

> <SYNONYMS>
Tipelukast

$$$$