Mrv1652309181721492D          

 13 13  0  0  0  0            999 V2000
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13908

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC1=CC=C(C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3

> <INCHI_KEY>
CKGWFZQGEQJZIL-UHFFFAOYSA-N

> <FORMULA>
C12H18O

> <MOLECULAR_WEIGHT>
178.275

> <EXACT_MASS>
178.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.14700805372812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-pentylphenol

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.4747979330000005

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.390061886363817

> <JCHEM_PKA_STRONGEST_BASIC>
-5.474276031993935

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.525299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amylmetacresol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13908

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amylmetacresol

> <SYNONYMS>
5-methyl-2-pentylphenol; 6-amyl-m-cresol; 6-n-amyl-m-cresol; 6-n-pentyl-m-cresol; 6-pentyl-m-cresol; amilmetacresol; Amyl metacresol; Amylmetacresol; amylmetacresolum

> <PRODUCTS>
Antibacterial Throat Lozenges; Benylin Antiseptic Throat Lozenges; Cepacol Children's Fruity Strawberry; Cepacol Children's Sweet Honey Lemon; Cepacol Sensations; Cepacol Sensations Cool Mint; Cepacol Sensations Cooling; Cepacol Sensations Ginger Flavour; Cepacol Sensations Sore Throat & Blocked Nose; Cepacol Sensations Sore Throat & Cough; Cepacol Sensations Warming; Sore Throat Lozenges; Strepsils; Strepsils - Loz; Strepsils 1 - Loz; Strepsils Cherry; Strepsils Cool; Strepsils Sore Throat Blocked Nose; Strepsils Strawberry Sugarfree; Strepsils Warm

$$$$