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

  

  Orange G

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  2

  

  Trypan blue

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  TRYPAN BLUE

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  3

  

  Direct blue 15

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  4

  

  4-Ethylbenzenesulfon...

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  49.3%

  ---

  5

  

  NF157

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  49.3%

  ---

  6

  

  CHROMOTROPATE

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  49.3%

  ---

  7

  

  Sodium p-toluenesulf...

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  49.3%

  ---

  8

  

  Ponceau 4R

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  49.3%

  ---

  9

  

  Sodium xylenesulfona...

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  49.3%

  ---

  10

  

  Suramin

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  Suramin

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  49.3%

  ---

  11

  

  Amaranth

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  49.3%

  ---

  12

  

  BM-573

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  49.3%

  ---

  13

  

  NSC-58046

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  49.3%

  ---

  14

  

  CTK0H-9987

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  CTK0H-9987

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  49.3%

  ---

  15

  

  NF449

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  49.3%

  ---

  16

  

  Ponceau 3R

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  49.3%

  ---

  17

  

  NSC-37031

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  49.3%

  ---

  18

  

  4,4'-Diamino-2,2'-st...

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  49.3%

  ---

  19

  

  Allura Red AC

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  49.3%

  ---

  20

  

  P-Toluenesulfonic ac...

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  49.3%

  ---

  21

  

  Acid Red 26

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  49.3%

  ---

  22

  

  ZINC phenolsulfonate

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  49.3%

  ---

  23

  

  NF340

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  49.3%

  ---

  24

  

  NF023

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  49.3%

  ---

  25

  

  Naphthalene-2,6-disu...

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  49.3%

  ---

  26

  

  4,4'-Dinitrostilbene...

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  49.3%

  ---

  27

  

  2-Methyl-5-nitrobenz...

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  49.3%

  ---

  28

  

  4-TERT-BUTYLBENZENES...

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  49.3%

  ---

  29

  

  Disufenton sodium

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  49.1%

  ---

  30

  

  Disufenton

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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

    

    5-MeO-DMT

    

    5-meo-dmt

    

    5-MeO-DMT

    

    5-MeO-DMT

    

    5-MEO-DMT

    

    5-MeO-DMT

    

    2

    

    MET

    

    met

    

    Methionine

    

    MET

    

    D-Methionine

    

    3

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    

    4

    

    2M2B

    

    2-methyl-2-butanol

    

    2-Methyl-2-butanol

    

    2M2B

    

    Tert-Amyl alcohol

    30.0%

    ---

    5

    

    2c-ip

    

    2C-IP

    

    2C-iP

    29.8%

    ---

    6

    

    tiletamine

    

    Tiletamine

    

    Tiletamine

    

    Tiletamine

    29.8%

    ---

    7

    

    3,6-dmpm

    

    3,6-DMPM

    

    2-Phenyl-3,6-dimethy...

    29.7%

    ---

    8

    

    mbdb

    

    METHYL-J

    

    MBDB

    29.7%

    ---

    9

    

    Mexedrone

    

    mexedrone

    

    Mexedrone

    

    Mexedrone

    

    Mexedrone

    29.7%

    ---

    10

    

    Isopropylphenidate

    

    isopropylphenidate

    

    IPH

    

    Isopropylphénidate

    

    Isopropylphenidate

    29.6%

    ---

    11

    

    MXPr

    

    MXPr

    

    Methoxpropamine

    29.6%

    ---

    12

    

    hexobarbital

    

    Hexobarbital

    

    Hexobarbital

    29.5%

    ---

    13

    

    Butylone

    

    butylone

    

    Butylone

    

    Butylone

    

    Butylone

    29.5%

    ---

    14

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    29.3%

    ---

    15

    

    Galantamine

    

    Galanthamine

    

    Galantamin

    

    Galantamine

    

    Galantamine

    

    Galantamine

    29.3%

    ---

    16

    

    cloxazolam

    

    Cloxazolam

    

    Cloxazolam

    29.3%

    ---

    17

    

    1,3-DMAA

    

    dmaa

    

    DMAA

    

    1,3-Dimethylpentylam...

    

    Methylhexanamine

    29.2%

    ---

    18

    

    isoproscaline

    

    Isoproscaline

    29.2%

    ---

    19

    

    2-methylamphetamine

    

    2-Methylamphetamine

    

    Ortetamine

    29.2%

    ---

    20

    

    indapex

    

    2-Methyl-5-MeO-DMT

    

    5-MeO-2-TMT

    29.2%

    ---

    21

    

    buphedrone

    

    Buphedrone

    

    Buphedrone

    29.2%

    ---

    22

    

    dimemebfe

    

    Dimemebfe

    

    Dimemebfe

    29.2%

    ---

    23

    

    3-Me-PCPy

    

    3-Methyl-PCPy

    

    3-Methyl-PCPy

    29.2%

    ---

    24

    

    eflea

    

    EFLEA

    29.2%

    ---

    25

    

    Bufotenin

    

    Bufotenin

    

    bufotenine

    

    Bufotenin

    29.2%

    ---

    26

    

    Psilocin

    

    psilocin

    

    Psilocin

    

    Psilocin

    

    PSILOCIN

    

    Psilocin

    29.2%

    ---

    27

    

    Picamilon

    

    picamilon

    

    Picamilon

    

    PIKAMILONE

    

    Picamilon

    29.2%

    ---

    28

    

    N-Ethylhexedrone

    

    hexen

    

    NEH

    

    N-éthylhexedrone

    

    N-Ethylhexedrone

    29.2%

    ---

    29

    

    Amobarbital

    

    amobarbital

    

    Amobarbital

    

    Amobarbital

    

    Amobarbital

    

    Amobarbital

    29.2%

    ---

    30

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    27.7%

    ---

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

  Hydrolysis of cyclic tertiary carboxamide

  Producto:

  InChI=1S/C23H17N3O2/...

  Enzimas: EC 3.5.2.X

  Pyridine N-oxidation

  Producto:

  Metabolite: InChI=1S/C23H15...

  Enzimas: CYP1A2, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C23H15N3O2/...

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

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C23H15N3O2/...

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

  Hydroxylation of benzene on carbon para to electron donating group

  Producto:

  Metabolite: InChI=1S/C23H15...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Producto:

  Metabolite: InChI=1S/C23H15...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Epoxidation of alkene

  Producto:

  InChI=1S/C23H15N3O2/...

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

  Degradation of nitrile to carboxamide

  Producto:

  Metabolite: InChI=1S/C23H17...

  Enzimas: EC 4.2.1.84

  Degradation of nitrile to carboxylic acid

  Producto:

  InChI=1S/C23H16N2O3/...

  Enzimas: EC 3.5.5.1
  Reacciones que el metabolismo produce a partir de esta molécula

  Hydrolysis of cyclic tertiary carboxamide

  Producto:

  InChI=1S/C23H17N3O2/...

  Enzimas: EC 3.5.2.X

  Pyridine N-oxidation

  Producto:

  Metabolite: InChI=1S/C23H15...

  Enzimas: CYP1A2, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C23H15N3O2/...

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

  Hydroxylation of benzene on carbon ortho to electron donating group

  Producto:

  InChI=1S/C23H15N3O2/...

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

  Hydroxylation of benzene on carbon para to electron donating group

  Producto:

  Metabolite: InChI=1S/C23H15...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Producto:

  Metabolite: InChI=1S/C23H15...

  Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Epoxidation of alkene

  Producto:

  InChI=1S/C23H15N3O2/...

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

  Degradation of nitrile to carboxamide

  Producto:

  Metabolite: InChI=1S/C23H17...

  Enzimas: EC 4.2.1.84

  Degradation of nitrile to carboxylic acid

  Producto:

  InChI=1S/C23H16N2O3/...

  Enzimas: EC 3.5.5.1