Mrv1652301071704162D          

 13 12  0  0  0  0            999 V2000
   -1.1785   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1785   -0.3642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8930    0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    1.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4641    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   -2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    0.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  1  0  0  0
  5  9  1  6  0  0  0
  1 10  1  1  0  0  0
  1 11  1  0  0  0  0
  1 12  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13163

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC(C)(O)[C@H]1CC[C@@](C)(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2/t8-,10+;

> <INCHI_KEY>
JGKJMBOJWVAMIJ-OFAZAQPOSA-N

> <FORMULA>
C10H22O3

> <MOLECULAR_WEIGHT>
190.283

> <EXACT_MASS>
190.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
20.106994027728824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,4s)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol hydrate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.1867160339999994

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.29474370268587

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.926789728476702

> <JCHEM_PKA_STRONGEST_BASIC>
-0.692307529679422

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.370999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,4s)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13163

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Terpin hydrate

> <SYNONYMS>
cis-p-methane-1,8-diol monohydrate; cis-terpin hydrate; Terpin cis-form hydrate; Terpin hydrate; Terpin monohydrate; Terpinene hydrate; Terpinol hydrate

> <PRODUCTS>
Pastilles Valda; Terpin Hydrate Codeine Elx CF; Valda Pastilles; Valda Pastilles Lemon Flavoured

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