Mrv1909 01292016262D          

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M  END
> <DATABASE_ID>
DB08882

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1

> <INCHI_KEY>
LTXREWYXXSTFRX-QGZVFWFLSA-N

> <FORMULA>
C25H28N8O2

> <MOLECULAR_WEIGHT>
472.5422

> <EXACT_MASS>
472.23352218

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987134774262996

> <JCHEM_AVERAGE_POLARIZABILITY>
51.23805993897324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.8026328140000007

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.863575389806465

> <JCHEM_POLAR_SURFACE_AREA>
113.47999999999999

> <JCHEM_REFRACTIVITY>
133.43240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08882

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Linagliptin

> <SYNONYMS>
(R)-8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methylquinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione; Linagliptin; Linagliptina

> <PRODUCTS>
Glyxambi; Jentadueto; Jentadueto XR; Tradjenta; Trajenta; Trijardy XR

> <INTERNATIONAL_BRANDS>
Tradjenta

$$$$