Mrv0541 02231215402D          

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M  END
> <DATABASE_ID>
DB01723

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(O)=O)=C1)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29+,30-/m0/s1

> <INCHI_KEY>
InChIKey=XCCRAOPQCACRFC-JBOQNHBVSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
74.74573637808737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
693.314911351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H47NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[(1S)-3-(3,4-dimethoxyphenyl)-1-{[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]carbonyloxy}propyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
5.699057239

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MASS>
693.7799

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4412668762877914

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5234085818922005

> <JCHEM_POLAR_SURFACE_AREA>
139.29000000000002

> <JCHEM_REFRACTIVITY>
184.01289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S)-3-(3,4-dimethoxyphenyl)-1-{[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]carbonyloxy}propyl]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01723

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid

$$$$