1091
  Mrv0541 02231215142D          

 24 26  0  0  1  0            999 V2000
    5.2224    0.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01091

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3

> <INCHI_KEY>
ABJKWBDEJIDSJZ-UHFFFAOYSA-N

> <FORMULA>
C23H27N

> <MOLECULAR_WEIGHT>
317.4672

> <EXACT_MASS>
317.214349869

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9914450415002887

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40901664818163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-tert-butylphenyl)methyl](methyl)[(naphthalen-1-yl)methyl]amine

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
6.173648727666666

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.064050737971925

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.32940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01091

> <SECONDARY_ACCESSION_NUMBERS>
APRD00833

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Butenafine

> <SYNONYMS>
(4-tert-Butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine; (4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine; 4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine; Butenafina; Butenafine; Butenafinum; N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine

> <PRODUCTS>
Athletes Foot; Athletes Foot Ultra; Butenafine Hydrochloride; Butenafine Hydrochloride 1%; Butenafine Hydrochloride Athletes Foot; Butenafine Hydrochloride Jock Itch; Dr. Scholl's Athlete's Foot Cream; Jock Itch; Lotrimin Ultra; Lotrimin Ultra Antifungal; Lotrimin Ultra Athletes Foot; Lotrimin Ultra Jock Itch; Lotrimin Ultra Jock Itch Antifungal; Mentax; Tinactin Once-A-day Cream

> <SALTS>
Butenafine hydrochloride

$$$$