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>
VLPIATFUUWWMKC-UHFFFAOYSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.2588

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9969763276468159

> <JCHEM_AVERAGE_POLARIZABILITY>
21.17105272909013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,6-dimethylphenoxy)propan-2-amine

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.4620085449999998

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00379

> <SECONDARY_ACCESSION_NUMBERS>
APRD00242

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mexiletine

> <SYNONYMS>
(±)-1-(2,6-dimethylphenoxy)propan-2-amine; (2RS)-1-(2,6-dimethylphenoxy)-2-aminopropane; 1-(2,6-dimethylphenoxy)-2-propanamine; 1-(2',6'-dimethylphenoxy)-2-aminopropane; 1-methyl-2-(2,6-xylyloxy)ethanamine; Mexiletina; Mexilétine; Mexiletine; Mexiletinum

> <PRODUCTS>
Alti-mexiletine; Mexiletine HCl; Mexiletine Hydrochloride; Mexiletine hydrochloride; Mexitil; Mexitil Cap 100mg; Mexitil Cap 200mg; Mint-mexiletine; Namuscla; Teva-mexiletine

> <INTERNATIONAL_BRANDS>
Cirumimeru; Mekiratin; Melate; Meldest; Meletin; Mequitolide; Metorekicin; Mexicord; Mexitilen; Minsetil; Mobalen; Mugadine; Olzoron; Poeruten; Ritalmex; Toi; Tumetil

> <SALTS>
Mexiletine hydrochloride

$$$$