Similarities

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.

• Most structurally similar compounds. The percentage is a measure of how structurally similar those molecules are, which is often strongly correlated with their effects.
  1

  

  1,8-Dinitropyrene

  Check on pubchem

  

  2

  

  3,7-Dinitrofluoranth...

  Check on pubchem

  

  3

  

  MP-0112

  Check on drugmap

  

  4

  

  1,4-Benzenediamine, ...

  Check on pubchem

  49.1%

  ---

  5

  

  6-Nitro-2-(4-nitro-p...

  Check on drugmap

  49.1%

  ---

  6

  

  6-Nitro-2-(3-nitro-p...

  Check on drugmap

  49.1%

  ---

  7

  

  3,5-Diaminonitrobenz...

  Check on pubchem

  49.1%

  ---

  8

  

  4-Nitrobenzene-1,2-d...

  Check on pubchem

  49.1%

  ---

  9

  

  2-Methoxy-5-nitroani...

  Check on pubchem

  49.1%

  ---

  10

  

  2-[1-(4-CHLORO-PHENY...

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  49.1%

  ---

  11

  

  PMID27998201-Compoun...

  Check on drugmap

  49.1%

  ---

  12

  

  2-Amino-4,6-dinitrop...

  Check on pubchem

  49.1%

  ---

  13

  

  2-Amino-4-nitrobenzo...

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  49.1%

  ---

  14

  

  4-Nitro-m-phenylened...

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  49.1%

  ---

  15

  

  2-Nitro-P-phenylened...

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  49.1%

  ---

  16

  

  4-Nitro-o-phenylened...

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  49.0%

  ---

  17

  

  4-Nitrophenol

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  Mononitrophenol

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  49.0%

  ---

  18

  

  4-Chloro-3-nitroanil...

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  49.0%

  ---

  19

  

  4-Nitroaniline

  Check on pubchem

  49.0%

  ---

  20

  

  4-Chloro-2-nitroanil...

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  49.0%

  ---

  21

  

  3-Nitrophenol

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  49.0%

  ---

  22

  

  2-Nitrophenol

  Check on pubchem

  49.0%

  ---

  23

  

  2-Chloro-4-nitroanil...

  Check on pubchem

  49.0%

  ---

  24

  

  2-Chloro-5-nitroanil...

  Check on pubchem

  49.0%

  ---

  25

  

  3-Nitroaniline

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  49.0%

  ---

  26

  

  2-Nitroaniline

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  49.0%

  ---

  27

  

  2-Methyl-5-nitroanil...

  Check on pubchem

  49.0%

  ---

  28

  

  4-Amino-2-nitropheno...

  Check on pubchem

  48.4%

  ---

  29

  

  2-Amino-5-nitropheno...

  Check on pubchem

  0.0%

  ---

  30

  

  2-Amino-4-nitropheno...

  Check on pubchem

  0.0%

  ---

• Similarities computed based on affinities of molecules with selected proteins docking site.
  Similar affinitiesLess addictive similar moleculesLess addictive similar molecules bisAffinities Profile
  • 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

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    

    2

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    3

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    

    4

    

    Naloxone

    

    3,14-Dihydroxy-17-(p...

    

    Naloxone

    

    Naloxone

    

    Naloxone

    34.8%

    ---

    5

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    34.8%

    ---

    6

    

    1cP-AL-LAD

    

    1-(Cyclopropanecarbo...

    

    1cP-AL-LAD

    32.4%

    ---

    7

    

    4-mpd

    

    4-Methylpentedrone

    

    4-Methylpentedrone

    31.9%

    ---

    8

    

    4-ho-mpmi

    

    Lucigenol

    

    4-HO-MPMI

    31.5%

    ---

    9

    

    Creatine

    

    Creatine

    

    Creatine ALS-08

    31.2%

    ---

    10

    

    MDPV

    

    mdpv

    

    MDPV

    

    Methylenedioxypyrova...

    

    MDPV

    

    Methylenedioxypyrova...

    31.2%

    ---

    11

    

    a-pvt

    

    α-PVT

    

    Alpha-Pyrrolidinopen...

    31.1%

    ---

    12

    

    2-Fluorodeschloroket...

    

    2-fdck

    

    2-FDCK

    

    2-Fluorodeschloroket...

    

    2-Fluorodeschloroket...

    31.1%

    ---

    13

    

    Ketamine

    

    ketamine

    

    Ketamine

    

    Ketamine

    

    Kétamine

    

    Ketamine

    

    Ketamine

    

    Arketamine

    

    Esketamine

    31.0%

    ---

    14

    

    4-fluoropentedrone

    

    4F-Pentedrone

    31.0%

    ---

    15

    

    d2pm

    

    D2PM

    

    Diphenylprolinol

    30.9%

    ---

    16

    

    Desomorphine

    

    Desomorphine

    

    Desomorphine

    

    Desomorphine

    30.9%

    ---

    17

    

    SAM-e

    

    Ademetionine

    30.8%

    ---

    18

    

    4-HO-EPT

    

    4-ho-ept

    

    4-HO-EPT

    

    4-HO-EPT

    

    4-HO-EPT

    30.8%

    ---

    19

    

    nitrazolam

    

    Nitrazolam

    

    Nitrazolam

    30.8%

    ---

    20

    

    A-PHP

    

    alpha-php

    

    α-PHP

    

    A-PHP

    

    Alpha-Pyrrolidinohex...

    30.8%

    ---

    21

    

    nefiracetam

    

    Nefiracetam

    

    Nefiracetam

    30.7%

    ---

    22

    

    methylmorphenate

    

    Methylmorphenate

    30.7%

    ---

    23

    

    6-eapb

    

    6-EAPB

    30.7%

    ---

    24

    

    mexamine

    

    5-MeO-T

    

    5-METHOXYTRYPTAMINE

    

    5-Methoxytryptamine

    30.7%

    ---

    25

    

    Bromo-DragonFLY

    

    bromo-dragonfly

    

    DOB-dragonFLY

    

    Bromo-DragonFLY

    

    Bromo-DragonFLY

    30.7%

    ---

    26

    

    Theanine

    

    l-theanine

    

    L-Theanine

    

    Théanine

    

    Theanine

    30.7%

    ---

    27

    

    phentermine

    

    Phentermine

    

    Phentermine

    

    Phentermine

    

    Phentermine

    30.7%

    ---

    28

    

    N-Methyl-Cyclazodone

    

    N-Methylcyclazodone

    30.7%

    ---

    29

    

    3-Cl-PCP

    

    3-Cl-PCP

    

    3-Chloro-PCP

    30.7%

    ---

    30

    

    4-ho-mcpt

    29.4%

    ---

• Interaction of this molecule with metabolism ?
  Reactions that metabolize this molecule

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C19H19F2N7O...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  InChI=1S/C15H14F2N4O...

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

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C4H5N3...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C19H19F2N7O...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C19H19F2N7O...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C19H19F2N7O...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C19H19F2N7O...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4
  Reactions that metabolism produce from this molecule

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C19H19F2N7O...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  InChI=1S/C15H14F2N4O...

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

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C4H5N3...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C19H19F2N7O...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C19H19F2N7O...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C19H19F2N7O...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C19H19F2N7O...

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