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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7) Show 7 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-10-17 08:56:49 UTC

Update Date

2022-03-07 02:49:25 UTC

HMDB ID

HMDB0005020

Secondary Accession Numbers

HMDB05020

Metabolite Identification

Common Name

Risperidone

Description

Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.

Structure

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

734
  Mrv0541 02231214582D          

 30 34  0  0  0  0            999 V2000
    1.6500   -0.1193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -1.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -0.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    0.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367    0.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    1.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0005020
     RDKit          3D
Risperidone
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.1299    2.4017   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.3388   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    1.3794   -0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    0.4587   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -0.5472    0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   -0.6216    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.5604    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    0.3208    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.1627    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -0.3984   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -0.6028    0.3075 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -1.1453   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.0239   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    0.4969   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -0.3730   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -1.4729   -1.8753 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -1.9644   -1.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.2229   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114   -1.2746   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -0.3375    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   -0.4261    0.3736 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    0.6779    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    0.7574    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -0.2012   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.4955    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    0.6392    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729   -1.5712    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2225   -0.9068    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469   -0.3618   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    0.6337   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    2.1709   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    2.6394    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    3.3456   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -0.4651    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    1.1510    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -1.4285   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    0.2067   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.9270   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -1.5724   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.4484   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    0.7941   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.5699   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039   -2.0790   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079    1.4366    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    1.5202    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    1.3824    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.3925    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.4752    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.8694    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496   -2.3465    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -2.0541    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277   -0.1359    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9607   -1.6926    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7609   -1.1956   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6368    0.1204   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    1.6887   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817    0.6164   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  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  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  8  2  2  0
 26 11  1  0
 30  4  1  0
 24 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
M  END

734
  Mrv0541 02231214582D          

 30 34  0  0  0  0            999 V2000
    1.6500   -0.1193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -1.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -0.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    0.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367    0.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    1.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005020

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3

> <INCHI_KEY>
RAPZEAPATHNIPO-UHFFFAOYSA-N

> <FORMULA>
C23H27FN4O2

> <MOLECULAR_WEIGHT>
410.4845

> <EXACT_MASS>
410.211804333

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27482568051404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.6276210843333327

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763167358458391

> <JCHEM_POLAR_SURFACE_AREA>
61.940000000000005

> <JCHEM_REFRACTIVITY>
114.54920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
risperidone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005020
     RDKit          3D
Risperidone
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.1299    2.4017   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.3388   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    1.3794   -0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    0.4587   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -0.5472    0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   -0.6216    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.5604    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    0.3208    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.1627    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -0.3984   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -0.6028    0.3075 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -1.1453   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.0239   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    0.4969   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -0.3730   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -1.4729   -1.8753 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -1.9644   -1.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.2229   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114   -1.2746   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -0.3375    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   -0.4261    0.3736 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    0.6779    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    0.7574    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -0.2012   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.4955    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    0.6392    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729   -1.5712    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2225   -0.9068    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469   -0.3618   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    0.6337   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    2.1709   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    2.6394    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    3.3456   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -0.4651    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    1.1510    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -1.4285   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    0.2067   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.9270   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -1.5724   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.4484   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    0.7941   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.5699   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039   -2.0790   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079    1.4366    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    1.5202    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    1.3824    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.3925    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.4752    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.8694    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496   -2.3465    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -2.0541    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277   -0.1359    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9607   -1.6926    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7609   -1.1956   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6368    0.1204   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    1.6887   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817    0.6164   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  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  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  8  2  2  0
 26 11  1  0
 30  4  1  0
 24 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 734                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       3.080  -0.223   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0       7.343  -3.644   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.335  -1.029   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      13.000   0.511   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      19.669   1.281   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       8.840  -3.322   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      18.335   3.591   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.333  -1.029   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.333   0.511   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.666  -1.799   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.666   1.281   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.000  -1.029   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.334   1.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.999  -1.799   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.667   0.511   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.001   1.281   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.601  -1.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.045   0.457   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.441   1.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.669   2.821   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.441   2.853   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.045   3.644   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.335   0.511   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.001   2.821   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.572  -2.322   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.122   0.288   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.667   3.591   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.065  -2.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.615   0.606   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.587  -0.540   0.000  0.00  0.00           C+0
CONECT    1   30                                                            
CONECT    2    6   25                                                       
CONECT    3   23                                                            
CONECT    4   11   12   13                                                  
CONECT    5   18   20   23                                                  
CONECT    6    2   14                                                       
CONECT    7   20   24                                                       
CONECT    8    9   10   14                                                  
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    4    9                                                       
CONECT   12    4   10                                                       
CONECT   13    4   15                                                       
CONECT   14    6    8   17                                                  
CONECT   15   13   16                                                       
CONECT   16   15   23   24                                                  
CONECT   17   14   25   26                                                  
CONECT   18    5   19                                                       
CONECT   19   18   21                                                       
CONECT   20    5    7   22                                                  
CONECT   21   19   22                                                       
CONECT   22   20   21                                                       
CONECT   23    3    5   16                                                  
CONECT   24    7   16   27                                                  
CONECT   25    2   17   28                                                  
CONECT   26   17   29                                                       
CONECT   27   24                                                            
CONECT   28   25   30                                                       
CONECT   29   26   30                                                       
CONECT   30    1   28   29                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0005020
HETATM    1  C1  UNL     1      -2.130   2.402  -0.719  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.095   1.339  -0.298  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.384   1.379  -0.720  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.293   0.459  -0.369  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.919  -0.547   0.433  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.657  -0.622   0.868  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.288  -1.560   1.622  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.693   0.321   0.519  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.299   0.163   1.035  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.455  -0.398  -0.059  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.927  -0.603   0.308  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.582  -1.145  -0.869  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.302  -0.024  -1.600  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.480   0.497  -0.813  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.636  -0.373  -1.104  1.00  0.00           C  
HETATM   16  N4  UNL     1       4.677  -1.473  -1.875  1.00  0.00           N  
HETATM   17  O2  UNL     1       5.879  -1.964  -1.882  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.674  -1.223  -1.126  1.00  0.00           C  
HETATM   19  C13 UNL     1       8.011  -1.275  -0.779  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.598  -0.338   0.057  1.00  0.00           C  
HETATM   21  F1  UNL     1       9.925  -0.426   0.374  1.00  0.00           F  
HETATM   22  C15 UNL     1       7.795   0.678   0.551  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.459   0.757   0.224  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.910  -0.201  -0.617  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.093   0.496   0.643  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.575   0.639   0.689  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.873  -1.571   0.840  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.223  -0.907   0.958  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.647  -0.362  -0.385  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.664   0.634  -0.906  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.675   2.171  -1.694  1.00  0.00           H  
HETATM   32  H2  UNL     1      -1.420   2.639   0.086  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.718   3.346  -0.891  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.302  -0.465   1.960  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.923   1.151   1.368  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.843  -1.428  -0.322  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.575   0.207  -0.965  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.311  -1.927  -0.649  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.846  -1.572  -1.578  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.620  -0.448  -2.585  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.590   0.794  -1.881  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.679   1.570  -1.087  1.00  0.00           H  
HETATM   43  H13 UNL     1       8.604  -2.079  -1.183  1.00  0.00           H  
HETATM   44  H14 UNL     1       8.208   1.437   1.210  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.803   1.520   0.579  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.495   1.382   1.193  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.453  -0.392   1.199  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.329   1.475   0.016  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.311   0.869   1.739  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.950  -2.346   0.051  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.600  -2.054   1.795  1.00  0.00           H  
HETATM   52  H22 UNL     1      -7.228  -0.136   1.758  1.00  0.00           H  
HETATM   53  H23 UNL     1      -7.961  -1.693   1.228  1.00  0.00           H  
HETATM   54  H24 UNL     1      -7.761  -1.196  -1.085  1.00  0.00           H  
HETATM   55  H25 UNL     1      -8.637   0.120  -0.287  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.981   1.689  -0.662  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.582   0.616  -2.029  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    8    8
CONECT    3    4    4
CONECT    4    5   30
CONECT    5    6   27
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   26
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   25   42
CONECT   15   16   16   24
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   24
CONECT   19   20   43
CONECT   20   21   22   22
CONECT   22   23   44
CONECT   23   24   24   45
CONECT   25   26   46   47
CONECT   26   48   49
CONECT   27   28   50   51
CONECT   28   29   52   53
CONECT   29   30   54   55
CONECT   30   56   57
END

HMDB0005020
     RDKit          3D
Risperidone
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.1299    2.4017   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.3388   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    1.3794   -0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    0.4587   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -0.5472    0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   -0.6216    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.5604    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    0.3208    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.1627    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -0.3984   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -0.6028    0.3075 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -1.1453   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.0239   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    0.4969   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -0.3730   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -1.4729   -1.8753 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -1.9644   -1.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.2229   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114   -1.2746   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -0.3375    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   -0.4261    0.3736 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    0.6779    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    0.7574    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -0.2012   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.4955    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    0.6392    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729   -1.5712    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2225   -0.9068    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469   -0.3618   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    0.6337   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    2.1709   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    2.6394    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    3.3456   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -0.4651    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    1.1510    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -1.4285   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    0.2067   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.9270   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -1.5724   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.4484   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    0.7941   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.5699   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039   -2.0790   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079    1.4366    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    1.5202    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    1.3824    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.3925    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.4752    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.8694    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496   -2.3465    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -2.0541    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277   -0.1359    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9607   -1.6926    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7609   -1.1956   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6368    0.1204   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    1.6887   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817    0.6164   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  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  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  8  2  2  0
 26 11  1  0
 30  4  1  0
 24 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Risperdal	ChEBI
Risperidona	ChEBI
Risperidonum	ChEBI
Risperin	ChEBI
Rispolept	ChEBI
Rispolin	ChEBI
Sequinan	ChEBI
Belivon	HMDB
Buspirone	HMDB
Rispen	HMDB
Risperdal m-tab	HMDB
Spiron	HMDB
Consta, risperdal	HMDB
Risperdal consta	HMDB
Risperidal	HMDB

Chemical Formula

C₂₃H₂₇FN₄O₂

Average Molecular Weight

410.4845

Monoisotopic Molecular Weight

410.211804333

IUPAC Name

3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

Traditional Name

risperidone

CAS Registry Number

106266-06-2

SMILES

CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1

InChI Identifier

InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3

InChI Key

RAPZEAPATHNIPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Pyridopyrimidine
Benzisoxazole
Aralkylamine
Pyrimidone
Aryl fluoride
Aryl halide
Piperidine
Pyridine
Benzenoid
Pyrimidine
Azole
Isoxazole
Heteroaromatic compound
Lactam
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:8871 )
pyridopyrimidine (CHEBI:8871 )
1,2-benzoxazoles (CHEBI:8871 )
heteroarylpiperidine (CHEBI:8871 )

Ontology

Physiological effect

Health effect

Observation

Circulatory system disorder

Vascular disorder

Hypotension (HMDB: HMDB0005020)

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0005020)
Cell membrane (HMDB: HMDB0005020)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005020)

Source

Exogenous

Exogenous (HMDB: HMDB0005020)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	205.5	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.27	ALOGPS
logP	2.63	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.94 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.55 m³·mol⁻¹	ChemAxon
Polarizability	45.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.18	30932474
DeepCCS	[M-H]-	198.822	30932474
DeepCCS	[M-2H]-	232.936	30932474
DeepCCS	[M+Na]+	208.263	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.5	32859911
AllCCS	[M+NH4]+	201.0	32859911
AllCCS	[M+Na]+	201.6	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	196.9	32859911
AllCCS	[M+HCOO]-	197.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.92 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5382 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.18 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	137.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	888.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	175.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	179.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	419.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	527.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	746.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	352.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1354.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	488.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	420.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	119.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Risperidone	CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1	3744.2	Standard polar	33892256
Risperidone	CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1	3368.5	Standard non polar	33892256
Risperidone	CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1	3589.7	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00734

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023591

KNApSAcK ID

Not Available

Chemspider ID

4895

KEGG Compound ID

C06861

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Risperidone

METLIN ID

2348

PubChem Compound

5073

PDB ID

Not Available

ChEBI ID

8871

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Kennis, Ludo Edmond Josephine; Vandenberk, Jan. Preparation of 1,2-benzisoxazol-3-yl and 1,2-benzisothiazol-3-yl derivatives as antipsychotics. Eur. Pat. Appl. (1986), 33 pp. CODEN: EPXXDW EP 196132 A2 19861001 CAN 106:67292 AN 1987:67292

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

Enzyme Details

2. Beta-1 adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Beta-adrenergic receptors mediate the catecholamine- induced activation of adenylate cyclase through the action of G proteins. This receptor binds epinephrine and norepinephrine with approximately equal affinity
Gene Name:: ADRB1
Uniprot ID:: P08588
Molecular weight:: 51322.1

Enzyme Details

3. D(2) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:: DRD2
Uniprot ID:: P14416
Molecular weight:: 50618.9

Enzyme Details

4. 5-hydroxytryptamine receptor 2A

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system. This receptor is involved in tracheal smooth muscle contraction, bronchoconstriction, and control of aldosterone production
Gene Name:: HTR2A
Uniprot ID:: P28223
Molecular weight:: 52602.6

Enzyme Details

5. 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

Enzyme Details

6. Alpha-1A adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system. Its effect is mediated by G(q) and G(11) proteins
Gene Name:: ADRA1A
Uniprot ID:: P35348
Molecular weight:: 51486.0

Enzyme Details

7. Alpha-1B adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:: ADRA1B
Uniprot ID:: P35368
Molecular weight:: 56835.4

Showing metabocard for Risperidone (HMDB0005020)

MOL for HMDB0005020 (Risperidone)

3D MOL for HMDB0005020 (Risperidone)

3D SDF for HMDB0005020 (Risperidone)

3D-SDF for HMDB0005020 (Risperidone)

PDB for HMDB0005020 (Risperidone)

3D PDB for HMDB0005020 (Risperidone)

SMILES for HMDB0005020 (Risperidone)

INCHI for HMDB0005020 (Risperidone)

Structure for HMDB0005020 (Risperidone)

3D Structure for HMDB0005020 (Risperidone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Enzymes