Mrv1909 12232016272D          

 11 11  0  0  0  0            999 V2000
   -0.3441   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821   -1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16404

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

> <INCHI_KEY>
RECUKUPTGUEGMW-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000377457369457909

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86388711194626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.422968132468661

> <JCHEM_PKA_STRONGEST_BASIC>
-5.466114337746285

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.2709

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido]-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl}sulfamic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carvacrol

> <SYNONYMS>
5-Isopropyl-o-cresol; p-Cymen-2-ol

$$$$