Mrv0541 02231217202D          

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M  END
> <DATABASE_ID>
DB04003

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)P(O)(O)=O)NC(C)=O)C1=CC=C(OCC2CCCCC2)C(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23+/m0/s1

> <INCHI_KEY>
InChIKey=FXUGQWABROMTDA-GAJHUEQPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
62.56823603545122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
619.229480963

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H38N3O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxy}acetic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.5683999999999996

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MASS>
619.5999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5183202555093875

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6026129997030285

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2020589439926495

> <JCHEM_POLAR_SURFACE_AREA>
214.57999999999998

> <JCHEM_REFRACTIVITY>
155.3332

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-{2-Acetylamino-2-[1-(3-Carbamoyl-4-Cyclohexylmethoxy-Phenyl)-Ethylcarbamoyl}-Ethyl}-2-Phosphono-Phenoxy)-Acetic Acid

$$$$