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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:38 UTC

HMDB ID

HMDB0014498

Secondary Accession Numbers

HMDB14498

Metabolite Identification

Common Name

Buclizine

Description

Buclizine is only found in individuals that have used or taken this drug. It is an antihistamine of the piperazine derivative family. [Wikipedia ]Vomiting (emesis) is essentially a protective mechanism for removing irritant or otherwise harmful substances from the upper GI tract. Emesis or vomiting is controlled by the vomiting centre in the medulla region of the brain, an important part of which is the chemotrigger zone (CTZ). The vomiting centre possesses neurons which are rich in muscarinic cholinergic and histamine containing synapses. These types of neurons are especially involved in transmission from the vestibular apparatus to the vomiting centre. Motion sickness principally involves overstimulation of these pathways due to various sensory stimuli. Hence the action of buclizine which acts to block the histamine receptors in the vomiting centre and thus reduce activity along these pathways. Furthermore since buclizine possesses anti-cholinergic properties as well, the muscarinic receptors are similarly blocked.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

354
  Mrv0541 02231214372D          

 31 34  0  0  1  0            999 V2000
    1.6500   -3.6573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0014498
     RDKit          3D
Buclizine
 64 67  0  0  0  0  0  0  0  0999 V2000
    7.3307   -0.2582    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    0.8352    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448    1.2402   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.9944    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    0.3687    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -0.1453    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.6145    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.5901   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -1.1022   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.2398    0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -1.9544   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0207    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -0.6851    0.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -0.1650   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    1.1280    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.2022   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    3.4024   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738    3.6066    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343    2.5637    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    1.3565    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -1.1200   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385   -1.8108    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -2.6644   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -2.8680   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727   -3.9704   -2.3929 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4083   -2.1597   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -1.2984   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    0.1294    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    0.0827    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -0.0589   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.3947   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276   -0.6968    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627   -0.9811    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2668    0.2634    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    2.1228   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    1.5344   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734    0.4136   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    2.7802    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    1.6482    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    2.3864    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -0.2048    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -1.0216    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.0763   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.4217   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -1.4338   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.9693   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -2.6987    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -2.3996    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.0249   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    2.0125   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    4.2264   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    4.5610    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730    2.6869    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    0.5646    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -1.7162    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7364   -3.2158    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671   -2.3476   -3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -0.7543   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    1.1982    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.0712    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    0.7723   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.4566    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.0279   -2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    0.8056   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  2  0
 31  5  1  0
 29 10  1  0
 20 15  1  0
 27 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
M  END

354
  Mrv0541 02231214372D          

 31 34  0  0  1  0            999 V2000
    1.6500   -3.6573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014498

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3

> <INCHI_KEY>
MOYGZHXDRJNJEP-UHFFFAOYSA-N

> <FORMULA>
C28H33ClN2

> <MOLECULAR_WEIGHT>
433.028

> <EXACT_MASS>
432.233226773

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.928621941748474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
7.419576413666666

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.041340261526997

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
133.01690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buclizine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014498
     RDKit          3D
Buclizine
 64 67  0  0  0  0  0  0  0  0999 V2000
    7.3307   -0.2582    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    0.8352    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448    1.2402   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.9944    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    0.3687    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -0.1453    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.6145    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.5901   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -1.1022   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.2398    0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -1.9544   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0207    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -0.6851    0.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -0.1650   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    1.1280    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.2022   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    3.4024   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738    3.6066    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343    2.5637    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    1.3565    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -1.1200   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385   -1.8108    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -2.6644   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -2.8680   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727   -3.9704   -2.3929 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4083   -2.1597   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -1.2984   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    0.1294    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    0.0827    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -0.0589   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.3947   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276   -0.6968    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627   -0.9811    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2668    0.2634    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    2.1228   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    1.5344   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734    0.4136   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    2.7802    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    1.6482    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    2.3864    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -0.2048    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -1.0216    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.0763   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.4217   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -1.4338   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.9693   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -2.6987    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -2.3996    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.0249   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    2.0125   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    4.2264   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    4.5610    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730    2.6869    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    0.5646    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -1.7162    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7364   -3.2158    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671   -2.3476   -3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -0.7543   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    1.1982    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.0712    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    0.7723   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.4566    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.0279   -2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    0.8056   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  2  0
 31  5  1  0
 29 10  1  0
 20 15  1  0
 27 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 354                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080  -6.827   0.000  0.00  0.00          Cl+0
HETATM    2  N   UNK     0       8.415  -2.207   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       8.415   0.873   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.081  -1.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.748  -1.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   0.103   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.748   0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415  -3.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   2.413   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081  -4.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.748  -4.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748   3.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.750   5.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.416   4.723   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.748   4.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.082   2.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -6.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.748  -3.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.082  -3.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.748  -6.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.082   5.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.416   3.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.083   6.263   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.980   6.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.520   4.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.748  -6.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414  -4.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.416  -4.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.082  -6.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.414  -6.057   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.416  -6.057   0.000  0.00  0.00           C+0
CONECT    1   30                                                            
CONECT    2    4    5    8                                                  
CONECT    3    6    7    9                                                  
CONECT    4    2    6                                                       
CONECT    5    2    7                                                       
CONECT    6    3    4                                                       
CONECT    7    3    5                                                       
CONECT    8    2   10   11                                                  
CONECT    9    3   12                                                       
CONECT   10    8   17   18                                                  
CONECT   11    8   19   20                                                  
CONECT   12    9   15   16                                                  
CONECT   13   14   23   24   25                                             
CONECT   14   13   21   22                                                  
CONECT   15   12   21                                                       
CONECT   16   12   22                                                       
CONECT   17   10   26                                                       
CONECT   18   10   27                                                       
CONECT   19   11   28                                                       
CONECT   20   11   29                                                       
CONECT   21   14   15                                                       
CONECT   22   14   16                                                       
CONECT   23   13                                                            
CONECT   24   13                                                            
CONECT   25   13                                                            
CONECT   26   17   30                                                       
CONECT   27   18   30                                                       
CONECT   28   19   31                                                       
CONECT   29   20   31                                                       
CONECT   30    1   26   27                                                  
CONECT   31   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0014498
HETATM    1  C1  UNL     1       7.331  -0.258   1.069  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.477   0.835   0.410  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.245   1.240  -0.836  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.441   1.994   1.347  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.125   0.369   0.087  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.322  -0.145   1.079  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.034  -0.614   0.809  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.500  -0.590  -0.458  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.173  -1.102  -0.844  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.249  -1.240   0.256  1.00  0.00           N  
HETATM   11  C10 UNL     1      -0.896  -1.954  -0.339  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.047  -2.021   0.588  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.561  -0.685   0.829  1.00  0.00           N  
HETATM   14  C12 UNL     1      -3.283  -0.165  -0.289  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.932   1.128   0.031  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.876   2.202  -0.867  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.473   3.402  -0.613  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.174   3.607   0.579  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.234   2.564   1.466  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.630   1.357   1.199  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.315  -1.120  -0.828  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.138  -1.811   0.022  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.083  -2.664  -0.472  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.252  -2.868  -1.816  1.00  0.00           C  
HETATM   25 CL1  UNL     1      -7.473  -3.970  -2.393  1.00  0.00          CL  
HETATM   26  C23 UNL     1      -5.408  -2.160  -2.657  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.453  -1.298  -2.178  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.524   0.129   1.337  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.194   0.083   0.681  1.00  0.00           C  
HETATM   30  C27 UNL     1       3.332  -0.059  -1.468  1.00  0.00           C  
HETATM   31  C28 UNL     1       4.589   0.395  -1.182  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.828  -0.697   1.932  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.663  -0.981   0.303  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.267   0.263   1.423  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.851   2.123  -1.342  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.266   1.534  -0.462  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.373   0.414  -1.536  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.755   2.780   1.005  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.087   1.648   2.352  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.471   2.386   1.518  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.661  -0.205   2.109  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.415  -1.022   1.606  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.299  -2.076  -1.395  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.729  -0.422  -1.610  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.124  -1.434  -1.278  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.539  -2.969  -0.581  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.807  -2.699   0.189  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.688  -2.400   1.579  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.556   0.025  -1.125  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.323   2.013  -1.788  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.418   4.226  -1.328  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.635   4.561   0.761  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.773   2.687   2.416  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.697   0.565   1.925  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.085  -1.716   1.105  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.736  -3.216   0.225  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.567  -2.348  -3.727  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.811  -0.754  -2.856  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.876   1.198   1.288  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.442  -0.071   2.448  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.178   0.772  -0.199  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.567   0.457   1.388  1.00  0.00           H  
HETATM   63  H32 UNL     1       2.924  -0.028  -2.474  1.00  0.00           H  
HETATM   64  H33 UNL     1       5.231   0.806  -1.969  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    5
CONECT    3   35   36   37
CONECT    4   38   39   40
CONECT    5    6    6   31
CONECT    6    7   41
CONECT    7    8    8   42
CONECT    8    9   30
CONECT    9   10   43   44
CONECT   10   11   29
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   28
CONECT   14   15   21   49
CONECT   15   16   16   20
CONECT   16   17   50
CONECT   17   18   18   51
CONECT   18   19   52
CONECT   19   20   20   53
CONECT   20   54
CONECT   21   22   22   27
CONECT   22   23   55
CONECT   23   24   24   56
CONECT   24   25   26
CONECT   26   27   27   57
CONECT   27   58
CONECT   28   29   59   60
CONECT   29   61   62
CONECT   30   31   31   63
CONECT   31   64
END

HMDB0014498
     RDKit          3D
Buclizine
 64 67  0  0  0  0  0  0  0  0999 V2000
    7.3307   -0.2582    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    0.8352    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448    1.2402   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.9944    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    0.3687    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -0.1453    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.6145    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.5901   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -1.1022   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.2398    0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4083   -2.1597   -2.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -1.2984   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    0.1294    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    0.0827    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -0.0589   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.3947   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276   -0.6968    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627   -0.9811    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2668    0.2634    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    2.1228   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663    1.5344   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734    0.4136   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    2.7802    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    1.6482    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    2.3864    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -0.2048    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -1.0216    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.0763   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.4217   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240   -1.4338   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.9693   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -2.6987    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -2.3996    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.0249   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    2.0125   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    4.2264   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    4.5610    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730    2.6869    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    0.5646    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -1.7162    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7364   -3.2158    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671   -2.3476   -3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -0.7543   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(p-Tert-butylbenzyl)-4-(4-chloro-alpha-phenylbenzyl)piperazine	ChEBI
Buclizina	ChEBI
Buclizinum	ChEBI
Buclina	Kegg
1-(p-Tert-butylbenzyl)-4-(4-chloro-a-phenylbenzyl)piperazine	Generator
1-(p-Tert-butylbenzyl)-4-(4-chloro-α-phenylbenzyl)piperazine	Generator
1-((4-Chlorophenyl)phenylmethyl)-4-((4-(1,1-dimethylethyl)phenyl)methyl)piperazine	MeSH, HMDB
Softran	MeSH, HMDB
Stuart brand 1 OF buclizine dihydrochloride	MeSH, HMDB
Stuart brand 2 OF buclizine dihydrochloride	MeSH, HMDB
Buclizine dihydrochloride	MeSH, HMDB
Aphilan	MeSH, HMDB
Bucladin-S	MeSH, HMDB
Buclizine hydrochloride	MeSH, HMDB

Chemical Formula

C₂₈H₃₃ClN₂

Average Molecular Weight

433.028

Monoisotopic Molecular Weight

432.233226773

IUPAC Name

1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine

Traditional Name

buclizine

CAS Registry Number

82-95-1

SMILES

CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3

InChI Key

MOYGZHXDRJNJEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
Benzylamine
Phenylmethylamine
Chlorobenzene
Halobenzene
Aralkylamine
N-alkylpiperazine
Aryl chloride
Aryl halide
1,4-diazinane
Piperazine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:3205 )
N-alkylpiperazine (CHEBI:3205 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014498)

Source

Exogenous

Exogenous (HMDB: HMDB0014498)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Buclizine H1-Antihistamine Action (PathBank: SMP0058964)

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	218 °C	Not Available
Water Solubility	0.00025 g/L	Not Available
LogP	7.1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00025 g/L	ALOGPS
logP	6.16	ALOGPS
logP	7.42	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.02 m³·mol⁻¹	ChemAxon
Polarizability	50.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.062	30932474
DeepCCS	[M-H]-	204.704	30932474
DeepCCS	[M-2H]-	238.252	30932474
DeepCCS	[M+Na]+	213.48	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	206.9	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	200.2	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	199.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Buclizine	CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1	4072.1	Standard polar	33892256
Buclizine	CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1	3206.5	Standard non polar	33892256
Buclizine	CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1	3358.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Buclizine EI-B (Non-derivatized)	splash10-014j-4930000000-3910923ac39cbf7127f8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Buclizine EI-B (Non-derivatized)	splash10-014j-4930000000-3910923ac39cbf7127f8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buclizine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-0396100000-056e751b0442b2816294	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buclizine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buclizine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 10V, Positive-QTOF	splash10-001i-0011900000-2904c41a951a983d9b1a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 20V, Positive-QTOF	splash10-0f89-0194600000-8bc66356c5e64ce24c24	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 40V, Positive-QTOF	splash10-0ufr-1961000000-5bc3fa4151b81b78e4f5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 10V, Negative-QTOF	splash10-001i-0000900000-af073b3b4eacca517bd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 20V, Negative-QTOF	splash10-001i-0121900000-9c0d9b69b685143a9334	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 40V, Negative-QTOF	splash10-00lr-2932100000-a57e470264341e65aa24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 10V, Negative-QTOF	splash10-001i-0000900000-2c494a70cf9be0036d7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 20V, Negative-QTOF	splash10-0f89-0120900000-59bef58fd7d232bd3303	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 40V, Negative-QTOF	splash10-0udi-2292100000-3e5613fff32ed793e3aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 10V, Positive-QTOF	splash10-001i-0030900000-d5e4b87f23e5b409c8b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 20V, Positive-QTOF	splash10-0udi-0090000000-b3a5da6a7f5dbcb874fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buclizine 40V, Positive-QTOF	splash10-0udi-1390000000-8d4cf39a76ba6410d0ae	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Buclizine H1-Antihistamine Action		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00354	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00354	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00354

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6473

KEGG Compound ID

C07777

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Buclizine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

3205

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Histamine H1 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: In peripheral tissues, the H1 subclass of histamine receptors mediates the contraction of smooth muscles, increase in capillary permeability due to contraction of terminal venules, and catecholamine release from adrenal medulla, as well as mediating neurotransmission in the central nervous system
Gene Name:: HRH1
Uniprot ID:: P35367
Molecular weight:: 55783.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Showing metabocard for Buclizine (HMDB0014498)

MOL for HMDB0014498 (Buclizine)

3D MOL for HMDB0014498 (Buclizine)

3D SDF for HMDB0014498 (Buclizine)

3D-SDF for HMDB0014498 (Buclizine)

PDB for HMDB0014498 (Buclizine)

3D PDB for HMDB0014498 (Buclizine)

SMILES for HMDB0014498 (Buclizine)

INCHI for HMDB0014498 (Buclizine)

Structure for HMDB0014498 (Buclizine)

3D Structure for HMDB0014498 (Buclizine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References