Mrv1718006271813252D          

 22 22  0  0  0  0            999 V2000
    2.8578    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.2062    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
    2.8578    0.2062    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    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4437    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
   -0.7144    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 12 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 13 18  1  0  0  0  0
 18 14  1  0  0  0  0
 10 19  1  6  0  0  0
 20 11  1  0  0  0  0
 12 21  1  1  0  0  0
 13 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14136

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(C)(O)COC(=O)O[C@]1([H])C[C@]([H])(C)CC[C@@]1([H])C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10-,11?,12+,13-/m1/s1

> <INCHI_KEY>
FLYJSXDJKBHQAU-IBSWDFHHSA-N

> <FORMULA>
C14H26O4

> <MOLECULAR_WEIGHT>
258.358

> <EXACT_MASS>
258.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.72397579353235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)oxy]propan-2-ol

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.451162705999999

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.824444173626848

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8755881184556165

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
68.9315

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[({[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}carbonyl)oxy]propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14136

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(-)-menthol 1-propylene glycol carbonate

> <SYNONYMS>
(-)-menthol (+/-)-1-propylene glycol carbonate; 2-hydroxypropyl ((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl) carbonate; Carbonic acid, 2-hydroxypropyl (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester; Fema no. 3806, 1-propylene glycol carbonate

> <PRODUCTS>
Thera Derm Roll On

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