Mrv0541 02231217112D          

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M  END
> <DATABASE_ID>
DB03791

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC=CC(OCCCN(C[C@@H](C2CCCCC2)C2=CC=CC=C2)CC2=CC=CC(=C2Cl)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H37ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1,3-4,7-8,10-12,15-17,20,26,29H,2,5-6,9,13-14,18-19,21-23H2,(H,39,40)/t29-/m1/s1

> <INCHI_KEY>
InChIKey=AVXMWVZLCQSTKR-GDLZYMKVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
60.58086784017679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
587.241406377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H37ClF3NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
5.986903422964215

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MASS>
588.1

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8771822877129725

> <JCHEM_PKA_STRONGEST_BASIC>
8.743839223112667

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
157.094

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid

$$$$