Mrv1909 02142001502D          

  5  4  0  0  0  0            999 V2000
    2.6664   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7144    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02774

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

> <INCHI_KEY>
YPFDHNVEDLHUCE-UHFFFAOYSA-N

> <FORMULA>
C3H8O2

> <MOLECULAR_WEIGHT>
76.0944

> <EXACT_MASS>
76.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0648603590552656e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
8.154905089871434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,3-diol

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.1487193416666668

> <ALOGPS_LOGS>
1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.301568215730207

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59917121901762

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4050519886982684

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
19.418999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-tetradecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02774

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Propanediol

> <SYNONYMS>
1,3-Dihydroxypropane; 1,3-propylene glycol; 2-(hydroxymethyl)ethanol; beta-Propylene glycol; Propane-1,3-diol; Trimethylene glycol; β-propylene glycol

> <PRODUCTS>
Coupling Chamomile Relax Premium massagelotion; Coupling Lavender Relax Premium massagelotion; Second 20 Y-ZONE Serum

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