Mrv0541 02231217032D          

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M  END
> <DATABASE_ID>
DB03605

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@H](CC1=CC=CC=C1)N(CC1=CC=CC(=C1)C(F)(F)F)C(=O)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=LAJJKGIZTCCOHY-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.140834931278576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
495.061583476

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H18Cl2F3NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[1-(2,4-dichlorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}formamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
6.784723111666668

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MASS>
496.306

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5928234058424877

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6473038450189237

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
120.32320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[1-(2,4-dichlorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}formamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03605

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid

$$$$