Similitudes

The following is a set of comparisons to understand the properties of this compound. This is still higly experimental and is still under active development. Please refer to our series of blog posts to fully understand our approach and its limitations. This information is for informational purposes only and should not be construed as medical advice.

• Compuestos estructuralmente más similares. El porcentaje es una medida de cuán estructuralmente similares son esas moléculas, lo cual a menudo está fuertemente correlacionado con sus efectos.
  1

  

  Antimony tribromide

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  2

  

  Aluminum bromide

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  Bromhydrol

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  3

  

  Magnesium Chloride

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  Magnesium chloride (...

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  4

  

  ZINC chloride

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  Zinc chloride, anhyd...

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  49.6%

  ---

  5

  

  Calplus

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  Calcium dichloride

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  49.6%

  ---

  6

  

  Copper(I) bromide

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  copper (I) bromide

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  49.6%

  ---

  7

  

  Mercury bromide (Hg2...

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  49.6%

  ---

  8

  

  Cadmium dibromide

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  Cadmium bromide

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  49.6%

  ---

  9

  

  Copper(II) bromide

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  49.6%

  ---

  10

  

  Mercuric bromide

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  49.6%

  ---

  11

  

  Cobaltous bromide

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  Cobalt(II) bromide

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  49.6%

  ---

  12

  

  Methylmagnesium chlo...

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  49.6%

  ---

  13

  

  Calcium bromide (CaB...

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  49.6%

  ---

  14

  

  Zinc dibromide

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  Zinc bromide (ZnBr2)

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  49.6%

  ---

  15

  

  Sodium Chloride

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  Sodium chloride

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  49.6%

  ---

  16

  

  Sodium bromide

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  49.6%

  ---

  17

  

  Methylmagnesium brom...

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  49.6%

  ---

  18

  

  Potassium Chloride

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  Potassium chloride

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  49.5%

  ---

  19

  

  Potassium bromide

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  49.5%

  ---

  20

  

  Dimercury(I) iodide

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  Mercurius iodatus fl...

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  49.5%

  ---

  21

  

  Iodocopper

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  Marshite

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  49.5%

  ---

  22

  

  IODIDE

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  49.4%

  ---

  23

  

  Argentum iodatum

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  Silver Iodide

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  49.4%

  ---

  24

  

  Sodium iodide

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  Sodium iodide I 131

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  49.4%

  ---

  25

  

  Mercuric iodide

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  Mercurius iodatus ru...

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  49.4%

  ---

  26

  

  Plumbum iodatum

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  Lead(II) iodide

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  49.4%

  ---

  27

  

  Nickel iodide

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  49.4%

  ---

  28

  

  Antimony triiodide

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  Antimonium iodatum

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  49.4%

  ---

  29

  

  Potassium Iodide

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  49.2%

  ---

  30

  

  Potassium mercuric i...

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  0.0%

  ---

• Similitudes calculadas en base a las afinidades de las moléculas con el sitio de acoplamiento de proteínas seleccionado.
  Afinidades similaresMoléculas similares con baja afinidad dopaminérgicaLess addictive similar molecules bisPerfil de Afinidades
  • List of compounds which have the most similar docking sites affinities and have also high dopamine receptor interactions, but now using addictive data predicted by a Machine Learning model. In practive this one is slightly more reliable than the other approach. This is thus a proxy to how much this molecule stimulates the dopamine receptors.
    1

    

    2-FEA

    

    2-fea

    

    2-FEA

    

    2-FEA

    

    2

    

    MPT

    

    MPT

    

    Methylpropyltryptami...

    

    3

    

    4F-MPH

    

    4-fluoromethylphenid...

    

    4F-MPH

    

    4F-MPH

    

    4-Fluoromethylphenid...

    

    4

    

    4-AcO-MiPT

    

    4-aco-mipt

    

    4-AcO-MIPT

    

    4-AcO-MiPT

    32.4%

    ---

    5

    

    DOB

    

    dob

    

    DOB

    

    DOB

    

    Brolamfetamine

    

    2,5-Dimethoxy-4-brom...

    32.3%

    ---

    6

    

    Mescaline

    

    mescaline

    

    4-Trideuteromescalin...

    

    β,β-Dideuteromescali...

    

    Mescaline

    

    3,5-Di(trideutero)me...

    

    2,6-Dideuteromescali...

    

    α,α-Dideuteromescali...

    

    α,β-Dideuteromescali...

    

    Mescaline

    

    Mescaline

    

    MESCALINE

    

    4-D (psychedelic)

    

    Beta-D

    

    Mescaline

    32.2%

    ---

    7

    

    Cannabis

    

    cannabis

    

    Cannabisol

    32.1%

    ---

    8

    

    4-FMA

    

    4-fma

    

    4-FMA

    

    4-FMA

    

    4-Fluoromethamphetam...

    32.0%

    ---

    9

    

    3-HO-PCP

    

    3-ho-pcp

    

    3-HO-PCP

    

    3-HO-PCP

    

    3-HO-PCP

    32.0%

    ---

    10

    

    2C-I

    

    2c-i

    

    2C-I

    

    2C-I

    

    2C-I

    31.9%

    ---

    11

    

    Nicotine

    

    nicotine

    

    Nicotine

    

    Nicotine

    

    Nicotine

    

    Nicotine

    

    Nicotine replacement...

    

    Nicotine

    31.9%

    ---

    12

    

    Methamphetamine

    

    methamphetamine

    

    MA

    

    Methamphetamine

    

    Méthamphétamine

    

    Methamphetamine

    

    Levomethamphetamine

    

    Methamphetamine

    31.9%

    ---

    13

    

    Ephedrine

    

    Pseudoephedrine

    

    pseudoephedrine

    

    ephedrine

    

    Phenylpropanolmethyl...

    

    (1R,2S)-2-(Methylami...

    

    (1S,2S)-2-(Methylami...

    

    Pseudoephedrine

    

    Ephedrine

    

    Éphédrine

    

    Ephedrine

    

    Ephedrine

    

    Pseudoephedrine

    31.9%

    ---

    14

    

    2-FMA

    

    2-fma

    

    2-FMA

    

    2-FMA

    

    2-Fluoromethamphetam...

    31.4%

    ---

    15

    

    2C-H

    

    2C-H

    

    2C-H

    31.4%

    ---

    16

    

    bk-2c-i

    

    bk-2C-I

    31.1%

    ---

    17

    

    3-MeO-PCMo

    

    3-meo-pcmo

    

    3-MeO-PCMo

    

    3-MeO-PCMo

    

    3-MeO-PCMo

    30.5%

    ---

    18

    

    4-fmc

    

    4-FMC

    

    Flephedrone

    28.5%

    ---

    19

    

    5-MeO-DiBF

    

    5-meo-dibf

    

    5-MeO-DIBF

    

    5-MeO-DiBF

    

    5-MeO-DiBF

    27.2%

    ---

    20

    

    MDEA

    

    mdea

    

    MDE

    

    MDEA

    

    3,4-Methylenedioxy-N...

    26.2%

    ---

    21

    

    5-apdb

    

    5-APDB

    26.2%

    ---

    22

    

    bentazepam

    

    Bentazepam

    

    Bentazepam

    24.5%

    ---

    23

    

    Troparil

    

    troparil

    

    Troparil

    

    2α-Carbomethoxy-3β-p...

    

    WIN-35065

    

    Troparil

    24.3%

    ---

    24

    

    2c-g

    

    2C-G

    

    2C-G

    23.8%

    ---

    25

    

    Pentedrone

    

    pentedrone

    

    Pentedrone

    

    Pentedrone

    

    Pentedrone

    23.0%

    ---

    26

    

    4-MEC

    

    4-mec

    

    4-MEC

    

    4-MEC

    

    4-Methylethcathinone

    23.0%

    ---

    27

    

    moclobemide

    

    Moclobemide

    

    Moclobemide

    

    Moclobemide

    

    Moclobemide

    23.0%

    ---

    28

    

    Methallylescaline

    

    methallylescaline

    

    Methallylescaline

    

    Méthallylescaline

    

    Methallylescaline

    22.6%

    ---

    29

    

    propofol

    

    Propofol

    

    Propofol

    

    Propofol

    17.1%

    ---

    30

    

    5-eapb

    

    5-EAPB

    

    5-EAPB

    0.0%

    ---

• Interacción de esta molécula con el metabolismo ?
  Reacciones que metabolizan esta molécula

  N-Acetylation of arylamine

  Producto:

  InChI=1S/C23H23N5O3/...

  Enzimas: Unspecified acetyltransferase

  Glucuronidation of primary aromatic amine

  Producto:

  InChI=1S/C27H29N5O8/...

  Enzimas: EC 2.4.1.17

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Producto:

  InChI=1S/C20H19N5O2/...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  O-Dealkylation

  Producto:

  InChI=1S/C20H19N5O2/...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  2-Hydroxylation of 1,4-disubstituted benzene

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Epoxidation of alkene

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2B6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  N-Hydroxylation of primary arylamine

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4
  Reacciones que el metabolismo produce a partir de esta molécula

  N-Acetylation of arylamine

  Producto:

  InChI=1S/C23H23N5O3/...

  Enzimas: Unspecified acetyltransferase

  Glucuronidation of primary aromatic amine

  Producto:

  InChI=1S/C27H29N5O8/...

  Enzimas: EC 2.4.1.17

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Producto:

  InChI=1S/C20H19N5O2/...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  O-Dealkylation

  Producto:

  InChI=1S/C20H19N5O2/...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  2-Hydroxylation of 1,4-disubstituted benzene

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Epoxidation of alkene

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2B6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  N-Hydroxylation of primary arylamine

  Producto:

  InChI=1S/C21H21N5O3/...

  Enzimas: CYP1A2, CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4