Mrv1902 04081922202D          

 11 11  0  0  0  0            999 V2000
   -0.3585    0.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3585    0.8287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0743   -0.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -0.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3594    1.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    0.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3594   -1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    0.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03206

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
LXBIFEVIBLOUGU-JGWLITMVSA-N

> <FORMULA>
C6H13NO4

> <MOLECULAR_WEIGHT>
163.1717

> <EXACT_MASS>
163.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.84762656863139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.885743183

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.040882857401085

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906053630987143

> <JCHEM_PKA_STRONGEST_BASIC>
8.062727249499266

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
36.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetyl-2-({5-[(2-aminoethyl)amino]pyridin-2-yl}amino)-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03206

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01227; EXPT02374; EXPT01236

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Duvoglustat

> <SYNONYMS>
(+)-1-Deoxynojirimycin; 1 deoxynojirimycin; 1-deoxy-nojirimycin; 1-deoxynojirimycin; 1,5-deoxy-1,5-imino-D-mannitol; 1,5-dideoxy-1,5-imino-D-glucitol; 5-amino-1,5-dideoxy-D-glucopyranose; D-1-deoxynojirimycin; Deoxynojirimycin; DNJ; Duvoglustat

> <SALTS>
Duvoglustat hydrochloride

$$$$