1288
  Mrv0541 02231215222D          

 22 23  0  0  1  0            999 V2000
    2.3645   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01288

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3

> <INCHI_KEY>
LSLYOANBFKQKPT-UHFFFAOYSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9819048320322975

> <JCHEM_AVERAGE_POLARIZABILITY>
31.751678012565584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.4733138523817904

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.236044478004423

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.845503395735152

> <JCHEM_PKA_STRONGEST_BASIC>
9.631407912741809

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
84.9976

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01288

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fenoterol

> <SYNONYMS>
1-(3,5-dihydroxyphenyl)-1-hydroxy-2-((4-hydroxyphenyl)isopropylamino)ethane; 1-(p-hydroxyphenyl)-2-((β-hydroxy-β-(3',5'-dihydroxyphenyl))ethyl)aminopropane; 3,5-dihydroxy-α-(((p-hydroxy-α-methylphenethyl)amino)methyl)benzyl alcohol; 5-{1-Hydroxy-2-[2-(4-hydroxy-phenyl)-1-methyl-ethylamino]-ethyl}-benzene-1,3-diol; Fenoterol; Fenoterolum; Phenoterol

> <PRODUCTS>
Berotec 1mg/ml; Berotec Aem 100mcg/dose; Berotec Forte Metered Aer; Berotec Tab 2.5mg; Berotec Udv Inhalation Solution 0.25mg/ml; Berotec Udv Inhalation Soluton 0.625mg/ml; Duovent Udv

> <INTERNATIONAL_BRANDS>
Alveofen; Berotec; Berotec N; Cenfenol; Partusisten

> <SALTS>
Fenoterol hydrobromide

$$$$