Mrv1718006171814422D          

 11 10  0  0  0  0            999 V2000
    2.8578   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14079

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)CCOCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3

> <INCHI_KEY>
AFSYRVDDZGJTIL-UHFFFAOYSA-N

> <FORMULA>
C8H18O3

> <MOLECULAR_WEIGHT>
162.229

> <EXACT_MASS>
162.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.07286861787582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-hydroxybutoxy)butan-2-ol

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.30258506166666715

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.890334348598955

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.288274330007894

> <JCHEM_PKA_STRONGEST_BASIC>
-2.54103828795112

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
44.1655

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-oxydi-2-butanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14079

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxybutyloxide

> <SYNONYMS>
4,4'-Oxydi-2-butanol; bis(3-hydroxybutyl) ether; Colenormol; Dihydroxydibutylether; Diskin; Dyskinebyl

> <PRODUCTS>
Galeo

$$$$