Mrv1909 09302014562D          

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M  END
> <DATABASE_ID>
DB00492

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)O[C@@H](OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39+/m1/s1

> <INCHI_KEY>
BIDNLKIUORFRQP-FLODCBCLSA-N

> <FORMULA>
C30H46NO7P

> <MOLECULAR_WEIGHT>
563.672

> <EXACT_MASS>
563.301189823

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996741512377151

> <JCHEM_AVERAGE_POLARIZABILITY>
62.27325978637431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-4-cyclohexyl-1-(2-{[(1S)-2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.624851468333333

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.381608178475936

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.870142961809244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.42899974084534

> <JCHEM_POLAR_SURFACE_AREA>
110.21000000000001

> <JCHEM_REFRACTIVITY>
149.11960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00492

> <SECONDARY_ACCESSION_NUMBERS>
APRD00526

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosinopril

> <SYNONYMS>
Fosenopril; Fosinopril

> <PRODUCTS>
Apo-fosinopril; Ava-fosinopril; FOSINOPRIL Na; Fosinopril; Fosinopril Sodium; Fosinopril Sodium and Hydrochlorothiazide; Fosinopril Tablets; Fosinopril sodium; Fosinopril-10; Fosinopril-20; Jamp-fosinopril; Lin-fosinopril; Monopril; Monopril Tab 10mg; Monopril Tab 20mg; Monopril-hct; Mylan-fosinopril; Nu-fosinopril; PHL-fosinopril; PMS-fosinopril; Ran-fosinopril; Ratio Fosinopril; Riva-fosinopril; Teva-fosinopril

> <INTERNATIONAL_BRANDS>
Acecor; Monopril; Staril

> <SALTS>
Fosinopril sodium

$$$$