Thymol
  Mrv1572001071617102D          
  Marvin  09140623232D          
 11 11  0  0  0  0            999 V2000
   -0.1299   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    2.1000    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
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02513

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.841403772475083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.592932954134925

> <JCHEM_PKA_STRONGEST_BASIC>
-5.231344648281415

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.270900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02513

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01913

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thymol

> <SYNONYMS>
2-isopropyl-5-methylphenol; 5-Methyl-2-(1-Methylethyl)Phenol; IPMP

> <PRODUCTS>
365 Whole Foods Market Anticavity/Antigingivitis Mouthwash; 365 Whole Foods Market Antigingivitis Mouthwash; Acne Vanish Synergy for treatment of Acnes; Acute Bronchitis Synergy; Advanced Antiseptic; Advanced Antiseptic Citrus; Advanced Citrus; Advanced Citrus Antiseptic; All Clear Antibacterial Solution; Amber Mouth Rinse; Amber Mouth Wash - Liq; Amber Mouthwash - Liq; Anitseptic Mouth Rinse; Antiseptic; Antiseptic Blue Mint; Antiseptic Blue Mint Mouthwash; Antiseptic Lil Drug Store Products; Antiseptic Mouth Rinse; Antiseptic Mouth Rinse - Liq; Antiseptic Mouth rinse; Antiseptic Mouthrinse; Antiseptic Rinse; Antiseptic Rinse Spring Mint; Antispetic; Antispetic Mouth Rinse; Aqua Blue Mouthwash; Aurora Blue Mint; Aurora Fresh Burst; Be Clean; Being Well Antiseptic; Benefect Natural Hand Sanitizer; Biocence; Boil Ease Drawing Salve Ont; Borasol; Buenos Dias de Personna citrus flavour; Buenos Dias de Personna cool mint; Buenos Dias de Personna mint; Buenos Dias de Personna original; Carboseptol; Chronic Bronchitis Synergy; CleanWell Natural Antibacterial Foaming Orange Vanilla; CleanWell Natural Antibacterial Foaming Spearmint Lime; CleanWell Natural Orange Vanilla Hand Sanitizer; CleanWell Natural Orange Vanilla Hand Sanitizing Wipes; CleanWell Natural Original Hand Sanitizer Wipes; Cleanwell Natural Antibacterial Foaming Lavender; Common Colds Synergy; Cool Mint Antiseptic Mouthwash; Cool Pap Cataplasma; Cresophene Liq; DISCOUNT DRUG MART Original Flavor Mouthwash; Discount Drug Mart Blue Mint Mouthwash; Discount Drug Mart Spring Mint Mouthwash; Equate Tartar Control Plus; Eucalyptol, Menthol, Methyl Salicylate, Thymol; Eucalyptol, Menthol, Methyl salicylate, Thymol; Eucalyptol, menthol, methyl salicylate, thymol; FLE Antibacterial Solution; FLE Disinfectant; Family Dollar Antiseptic Mouth Rinse; Family Dollar Antiseptic Mouth Rinse Blue Mint; Family Dollar Antiseptic Mouth Rinse Spring Mint; Family Wellness Blue Mint; Family Wellness Green Mint; Family Wellness Original Amber; Family Wellness Ultra Mouthwash; Forticept Antimicrobial Gel; Forticept Antimicrobial Hydrogel Wound Dressing; Giant Eagle Cool Burst Antiseptic; Giant Eagle Cool Burst Mouthwash; Giant Eagle Original Antiseptic; Giant Eagle Original Mouthwash; Giant Eagle Spring Fresh Antiseptic; Giant Eagle Spring Fresh Mouthwash; Ginger Bergamot Natural Antibacterial Foaming; Green MINT Mouth Rinse; Handy Solutions Cool Mint Listerine Antiseptic Mouthwash; Handy Solutions Listerine Antiseptic Mouthwash; Hyvee Antiseptic Blue Mint; Hyvee Antiseptic Mint; Hyvee Antiseptic Original; Hyvee Blue Mint; Hyvee Health Cool Blue Sugar Free; Hyvee Health Green Mint Sugar Free; Influenza Care Synergy; Kroger Cool Mint Boost Mouth; LISTERINE Original Antiseptic; Lipsorex; Lipsorex - Gel; Lipsorex Plus; Lipsorex-gel; Listerine Advanced with Tartar Protection Antiseptic Citrus; Listerine Antiseptic; Listerine Cool Mint Antiseptic; Listerine FreshBurst Antiseptic; Listerine Freshburst Antiseptic; Listerine Gum Therapy Antiseptic; Listerine Gum Therapy Glacier Mint; Listerine Naturals Antiseptic; Listerine Naturals Antiseptic - Herbal Mint; Listerine Ultraclean Antiseptic Arctic Mint; Listerine Ultraclean Antiseptic Cool Mint; Listerine Ultraclean Antiseptic Fresh Citrus; Listerine Ultraclean Arctic Mint; Listerine Ultraclean Fresh Citrus; Marcs Blue Mint; Marcs Original; Marcs Spring Mint; Mastic Dent; Mouth Oral Shield; Mouth Rinse; Mouthwash; Nasal Jelly Thuna's; Natur 911; Natures Antibac Lavender; Natures Antibac Orange Vanilla; Natures Antibac Peppermint; ORAL-DENT Blue Mint; Oral Care Antiseptic; Oral Dent Amber; Oral Dent Blue Mint; Oral Dent Citrus; Oral Dent Fresh Mint; Original Antiseptic; P.O.V. Blue Mint; P.O.V. Spring Mint; P.O.V. Sugarfree; Pastilles Valda; Peppermint Mouth Rinse; Poly Interferent Mouthwas; Prevasil; Prevasil ULTRA CARE LIP BALM; Quality Choice Amber; Quality Choice Blue Mint; Quality Choice Sprng Mint; Rinse; Royal Mouthwash Fresh and Clean Original Mint; Salonpas - Pls Top; Salonpas Medicated Plaster; Shopko Blue Mint; Shopko Ice Mint; Shopko Spring Mint; Sinsinpap Cool; Smart Sense Blue Mint; Smart Sense Citrus; Smart Sense Iceberg Blue; Smart Sense Original Flavor; Smart Sense Spring Mint; Soft Mint Listerine Antiseptic; Tartar Control; Tartar Control Plus; Tartar control; Tartar control plus; Thergy; Valda Pastilles; Valda Pastilles Lemon Flavoured; Vaporisateur Medicamente; VigorWell Neuropathy Cream

$$$$