379
  Mrv0541 02231214382D          

 13 13  0  0  1  0            999 V2000
    3.0791    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00379

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N)COC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3

> <INCHI_KEY>
InChIKey=VLPIATFUUWWMKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.171052729090107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-aminopropoxy)-1,3-dimethylbenzene

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.4620085449999998

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
179.2588

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.5181501174897

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
54.9722

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mexiletine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00379

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mexiletine

> <SYNONYMS>
Mexiletina; Mexilétine; Mexiletinum

> <BRANDS>
Cirumimeru; Mekiratin; Melate; Meldest; Meletin; Mequitolide; Metorekicin; Mexicord; Mexitil; Mexitilen; Minsetil; Mobalen; Mugadine; Novo-Mexiletine; Olzoron; Poeruten; Ritalmex; Teva-Mexiletine; Toi; Tumetil

> <SALTS>
Mexiletine Hydrochloride

$$$$