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

  

  PHEA

  

  2

  

  2-MeO-N,α,4-Me-PEA

  

  3

  

  4-MeO-N,α,3-Me-PEA

  

  4

  

  3-MeO-N,α,4-Me-PEA

  49.0%

  ---

  5

  

  4-fea

  

  4-FEA

  49.0%

  ---

  6

  

  4-MA-NBOMe

  49.0%

  ---

  7

  

  N-Et-3-HA

  49.0%

  ---

  8

  

  3-FEA

  

  3-fea

  

  3-Fluoroethamphetami...

  

  3-FEA

  

  3-Fluoroethamphetami...

  49.0%

  ---

  9

  

  N-iPr-2-MA

  49.0%

  ---

  10

  

  mpa

  

  2-MeO-MA

  

  Methoxyphenamine

  

  Methoxyphenamine

  49.0%

  ---

  11

  

  DMBZ

  49.0%

  ---

  12

  

  N-Et-3-CA

  49.0%

  ---

  13

  

  N-Ethylamphetamine

  

  Etilamfetamine

  

  Etilamfetamine

  49.0%

  ---

  14

  

  N-iPr-PMA

  49.0%

  ---

  15

  

  PMMA

  

  4-MeO-MA

  

  Para-Methoxy-N-methy...

  49.0%

  ---

  16

  

  N-iBu-2-MA

  49.0%

  ---

  17

  

  3-MeO-MA

  

  3-Methoxymethampheta...

  49.0%

  ---

  18

  

  DMPA

  48.9%

  ---

  19

  

  4-EA-NBOMe

  

  4-EA-NBOMe

  48.9%

  ---

  20

  

  4-EtO-MA

  48.9%

  ---

  21

  

  N-Bu-2-MA

  48.9%

  ---

  22

  

  3-EtO-MA

  48.9%

  ---

  23

  

  β-Me-N-Et-4-MPEA

  48.9%

  ---

  24

  

  N-Bu-3-MA

  48.9%

  ---

  25

  

  HMEA

  48.8%

  ---

  26

  

  MHEA

  48.8%

  ---

  27

  

  N-Pr-PMA

  48.7%

  ---

  28

  

  N-Et-2-MA

  48.5%

  ---

  29

  

  N-Et-PMA

  

  Para-Methoxy-N-ethyl...

  48.2%

  ---

  30

  

  N-Et-3-MA

  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. The percentage is a measure of how similar the binding affinities of the molecules are, which should be a proxy to how similarly they interact with the brain.
    1

    

    2C-2-TOM

    

    2

    

    M(2OP)M

    

    3

    

    DOI

    

    doi

    

    DOI

    

    DOI

    

    (R)-1-(4-iodo-2,5-di...

    

    2,5-Dimethoxy-4-iodo...

    

    4

    

    4,3,5-DOET

    84.7%

    ---

    5

    

    G-2

    84.7%

    ---

    6

    

    SB

    

    Symbescaline

    84.7%

    ---

    7

    

    3-Br-2,6-DMA

    84.7%

    ---

    8

    

    4-Ethylthioamphetami...

    

    (S)-2-amino-1-(4-eth...

    84.6%

    ---

    9

    

    2C-AL

    

    2C-AL

    84.6%

    ---

    10

    

    IDA

    84.6%

    ---

    11

    

    TeMA

    84.6%

    ---

    12

    

    BOI

    84.6%

    ---

    13

    

    1-(6,7-Dimethoxy-2H-...

    84.5%

    ---

    14

    

    2-Fluoroescaline

    84.5%

    ---

    15

    

    2-(2,4,5-Trimethoxyp...

    84.5%

    ---

    16

    

    4C-TMPEA-6

    84.4%

    ---

    17

    

    α-MM-M

    84.3%

    ---

    18

    

    2C-G-3

    84.2%

    ---

    19

    

    DMCPA

    

    2,5-Dimethoxy-4-meth...

    83.6%

    ---

  • List of compounds which have the most similar docking sites affinities and have also high dopamine receptor interactions. This is thus a proxy to how much this molecule stimulates the dopamine receptors.
    1

    

    β-HO-2-M-5-MeA

    
  • 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

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    2

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    

    3

    

    LSZ

    

    lsz

    

    LA-RR-Az

    

    LA-cis-AZ

    

    LSZ

    

    LSZ

    

    Lysergic acid 2,4-di...

    

    4

    

    Pregabalin

    

    pregabalin

    

    Pregabalin

    

    Pregabalin

    

    Prégabaline

    

    Pregabalin

    

    Pregabalin

    39.9%

    ---

    5

    

    MiPLA

    

    MIPLA

    

    Methylisopropyllyser...

    39.9%

    ---

    6

    

    4-fea

    

    4-FEA

    39.9%

    ---

    7

    

    JWH-018

    

    JWH-018

    

    1-Pentyl-3-(1-naphth...

    

    JWH-018

    39.8%

    ---

    8

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    39.8%

    ---

    9

    

    Buprenorphine

    

    buprenorphine

    

    (18R)-17-(Cyclopropy...

    

    Buprénorphine

    

    Buprenorphine

    

    Buprenorphine

    39.8%

    ---

    10

    

    JWH-073

    

    JWH-073

    

    1-Butyl-3-(1-naphtho...

    

    JWH-073

    39.7%

    ---

    11

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    39.7%

    ---

    12

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    39.7%

    ---

    13

    

    THJ-018

    

    THJ-018

    

    THJ-018

    39.7%

    ---

    14

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    39.7%

    ---

    15

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    39.7%

    ---

    16

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    39.7%

    ---

    17

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    39.6%

    ---

    18

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    39.5%

    ---

    19

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    39.0%

    ---

    20

    

    bzp

    

    BZP

    

    Benzylpiperazine

    38.9%

    ---

    21

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.7%

    ---

    22

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    38.6%

    ---

    23

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    38.5%

    ---

    24

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    38.4%

    ---

    25

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    38.2%

    ---

    26

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    38.1%

    ---

    27

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    38.1%

    ---

    28

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    38.1%

    ---

    29

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    37.5%

    ---

    30

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    36.6%

    ---

  • Binding affinities with a list of 34 predefined docking sites. Those affinities are used to compute the interactions similarities.
    AF-A5X5Y0

    AF-O95264

    AF-P08588

    AF-P08908

    AF-P13945

    AF-P18089

    AF-P21728

    AF-P21918

    AF-P25100

    AF-P28221

    AF-P28566

    AF-P46098

    AF-Q9Y2T6

    P08913_6KUX

    P14416_6CM4

    P18825_6KUW

    P21917_5WIU

    P28222_4IAR

    P28223_6WGT

    P28335_6BQH

    P35462_3PBL

    P41595_4IB4
• Interaction of this molecule with metabolism ?
  Reactions that metabolize this molecule

  O-Dealkylation

  Product:

  InChI=1S/C10H11BrN2O...

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

  O-Dealkylation

  Product:

  InChI=1S/C10H11BrN2O...

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

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C11H13BrN2O...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C11H13BrN2O...

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

  Hydroxylation of aromatic carbon meta to halide group

  Product:

  InChI=1S/C11H13BrN2O...

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

  O-Dealkylation

  Product:

  InChI=1S/C10H11BrN2O...

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

  O-Dealkylation

  Product:

  InChI=1S/C10H11BrN2O...

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

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C11H13BrN2O...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C11H13BrN2O...

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

  Hydroxylation of aromatic carbon meta to halide group

  Product:

  InChI=1S/C11H13BrN2O...

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