Mrv0541 02231217382D          

  7  6  0  0  1  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04383

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1

> <INCHI_KEY>
NWYYWIJOWOLJNR-RXMQYKEDSA-N

> <FORMULA>
C5H13NO

> <MOLECULAR_WEIGHT>
103.1628

> <EXACT_MASS>
103.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998742241535159

> <JCHEM_AVERAGE_POLARIZABILITY>
12.237283589260262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-methylbutan-1-ol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.011490631333333251

> <ALOGPS_LOGS>
0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.119863597980967

> <JCHEM_PKA_STRONGEST_BASIC>
9.899776815766906

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
29.625500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04383

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-valinol

> <SYNONYMS>
(2S)-2-amino-3-methylbutan-1-ol; (S)-(+)-2-Amino-3-methyl-1-butanol

$$$$