Mrv1909 07262215402D          

 16 16  0  0  0  0            999 V2000
   -0.7143    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16863

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

> <INCHI_KEY>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4980317304971816e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
27.385925007439987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-methylphenol

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.273214425000001

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.602391152527046

> <JCHEM_PKA_STRONGEST_BASIC>
-4.559361293068014

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
70.4119

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16863

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Butylated hydroxytoluene

> <SYNONYMS>
BHT; Butylhydroxytoluene

> <PRODUCTS>
Antifungal; Dermatological

$$$$