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

  

  Dibenzo[a,l]pyrene

  Verificar en pubchem

  

  2

  

  P-Nitrophenyl O-toly...

  Verificar en pubchem

  

  3

  

  Dibenzo(A,I)pyrene

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  4

  

  Dibenzo(A,H)pyrene

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  49.0%

  ---

  5

  

  CN-105

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  49.0%

  ---

  6

  

  4-Nitrodiphenylamine

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  49.0%

  ---

  7

  

  Benzo[c]chrysene

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  49.0%

  ---

  8

  

  3-nitro-N-(1,3-diphe...

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  49.0%

  ---

  9

  

  8-(3-Nitro-phenyl)-6...

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  49.0%

  ---

  10

  

  Benzo[e]pyrene

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  49.0%

  ---

  11

  

  Perylene

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  49.0%

  ---

  12

  

  Benzo[G]chrysene

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  49.0%

  ---

  13

  

  Dibenzo[a,e]pyrene

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  49.0%

  ---

  14

  

  N-(naphthylamino)-be...

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  49.0%

  ---

  15

  

  6-Nitro-2-phenyl-chr...

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  49.0%

  ---

  16

  

  NSC-73613

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  49.0%

  ---

  17

  

  8-(3-Nitro-phenyl)-6...

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  49.0%

  ---

  18

  

  6-Nitro-2-(4-phenoxy...

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  49.0%

  ---

  19

  

  4-Nitrobiphenyl

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  49.0%

  ---

  20

  

  Nitrobenzanthrone

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  49.0%

  ---

  21

  

  5-Nitro-2-(4-phenoxy...

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  49.0%

  ---

  22

  

  NSC-665126

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  48.9%

  ---

  23

  

  PMID24556381C10l

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  48.9%

  ---

  24

  

  1-Nitronaphthalene

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  48.9%

  ---

  25

  

  1-Nitropyrene

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  48.7%

  ---

  26

  

  4-Nitropyrene

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  48.7%

  ---

  27

  

  6-Nitrobenzo[a]pyren...

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  48.6%

  ---

  28

  

  3-Nitrobenzo(a)pyren...

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  48.6%

  ---

  29

  

  1-Nitrobenzo(a)pyren...

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  48.6%

  ---

  30

  

  6-Nitrochrysene

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  46.0%

  ---

• 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

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    

    2

    

    LSZ

    

    lsz

    

    LA-RR-Az

    

    LA-cis-AZ

    

    LSZ

    

    LSZ

    

    Lysergic acid 2,4-di...

    

    3

    

    PCP

    

    pcp

    

    PCP

    

    Phencyclidine

    

    PCP

    

    Phencyclidine

    

    Phencyclidine

    

    4

    

    1cP-AL-LAD

    

    1-(Cyclopropanecarbo...

    

    1cP-AL-LAD

    36.8%

    ---

    5

    

    4-mpd

    

    4-Methylpentedrone

    

    4-Methylpentedrone

    36.5%

    ---

    6

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    36.4%

    ---

    7

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    36.4%

    ---

    8

    

    4-ho-mpmi

    

    Lucigenol

    

    4-HO-MPMI

    36.3%

    ---

    9

    

    Creatine

    

    Creatine

    

    Creatine ALS-08

    36.3%

    ---

    10

    

    2-Fluorodeschloroket...

    

    2-fdck

    

    2-FDCK

    

    2-Fluorodeschloroket...

    

    2-Fluorodeschloroket...

    36.2%

    ---

    11

    

    a-pvt

    

    α-PVT

    

    Alpha-Pyrrolidinopen...

    36.2%

    ---

    12

    

    MDPV

    

    mdpv

    

    MDPV

    

    Methylenedioxypyrova...

    

    MDPV

    

    Methylenedioxypyrova...

    36.2%

    ---

    13

    

    Ketamine

    

    ketamine

    

    Ketamine

    

    Ketamine

    

    Kétamine

    

    Ketamine

    

    Ketamine

    

    Arketamine

    

    Esketamine

    36.2%

    ---

    14

    

    d2pm

    

    D2PM

    

    Diphenylprolinol

    36.1%

    ---

    15

    

    4-fluoropentedrone

    

    4F-Pentedrone

    36.1%

    ---

    16

    

    SAM-e

    

    Ademetionine

    36.1%

    ---

    17

    

    4-HO-EPT

    

    4-ho-ept

    

    4-HO-EPT

    

    4-HO-EPT

    

    4-HO-EPT

    36.1%

    ---

    18

    

    Desomorphine

    

    Desomorphine

    

    Desomorphine

    

    Desomorphine

    36.1%

    ---

    19

    

    nitrazolam

    

    Nitrazolam

    

    Nitrazolam

    36.0%

    ---

    20

    

    A-PHP

    

    alpha-php

    

    α-PHP

    

    A-PHP

    

    Alpha-Pyrrolidinohex...

    36.0%

    ---

    21

    

    Theanine

    

    l-theanine

    

    L-Theanine

    

    Théanine

    

    Theanine

    36.0%

    ---

    22

    

    mexamine

    

    5-MeO-T

    

    5-METHOXYTRYPTAMINE

    

    5-Methoxytryptamine

    36.0%

    ---

    23

    

    6-eapb

    

    6-EAPB

    36.0%

    ---

    24

    

    phentermine

    

    Phentermine

    

    Phentermine

    

    Phentermine

    

    Phentermine

    36.0%

    ---

    25

    

    3-Cl-PCP

    

    3-Cl-PCP

    

    3-Chloro-PCP

    36.0%

    ---

    26

    

    Bromo-DragonFLY

    

    bromo-dragonfly

    

    DOB-dragonFLY

    

    Bromo-DragonFLY

    

    Bromo-DragonFLY

    36.0%

    ---

    27

    

    N-Methyl-Cyclazodone

    

    N-Methylcyclazodone

    36.0%

    ---

    28

    

    nefiracetam

    

    Nefiracetam

    

    Nefiracetam

    36.0%

    ---

    29

    

    methylmorphenate

    

    Methylmorphenate

    36.0%

    ---

    30

    

    4-ho-mcpt

    35.2%

    ---

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

  Aromatic hydroxylation of fused benzene ring

  Producto:

  InChI=1S/C16H12Cl2N2...

  Enzimas: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Producto:

  InChI=1S/C16H12Cl2N2...

  Enzimas: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Hydroxylation of aromatic carbon para to halide group

  Producto:

  InChI=1S/C16H12Cl2N2...

  Enzimas: CYP1A2, CYP2E1, CYP3A4

  Hydroxylation of penultimate aliphatic secondary carbon

  Producto:

  InChI=1S/C16H12Cl2N2...

  Enzimas: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Producto:

  InChI=1S/C16H12Cl2N2...

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

  Aromatic hydroxylation of fused benzene ring

  Producto:

  InChI=1S/C16H12Cl2N2...

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

  Hydroxylation of terminal methyl

  Producto:

  InChI=1S/C16H12Cl2N2...

  Enzimas: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Terminal desaturation

  Producto:

  InChI=1S/C16H10Cl2N2...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon meta to halide group

  Producto:

  InChI=1S/C16H12Cl2N2...

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

  Aromatic hydroxylation of fused benzene ring

  Producto:

  InChI=1S/C16H12Cl2N2...

  Enzimas: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Producto:

  InChI=1S/C16H12Cl2N2...

  Enzimas: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Hydroxylation of aromatic carbon para to halide group

  Producto:

  InChI=1S/C16H12Cl2N2...

  Enzimas: CYP1A2, CYP2E1, CYP3A4

  Hydroxylation of penultimate aliphatic secondary carbon

  Producto:

  InChI=1S/C16H12Cl2N2...

  Enzimas: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Producto:

  InChI=1S/C16H12Cl2N2...

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

  Aromatic hydroxylation of fused benzene ring

  Producto:

  InChI=1S/C16H12Cl2N2...

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

  Hydroxylation of terminal methyl

  Producto:

  InChI=1S/C16H12Cl2N2...

  Enzimas: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Terminal desaturation

  Producto:

  InChI=1S/C16H10Cl2N2...

  Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon meta to halide group

  Producto:

  InChI=1S/C16H12Cl2N2...

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