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

  

  DES-TMPEA-6

  

  2

  

  2C-NH2

  

  3

  

  5-NH2-2,4-DMPEA

  

  4

  

  2,3,5-MMB

  49.0%

  ---

  5

  

  2,4,6-BMM

  49.0%

  ---

  6

  

  2C-E

  

  2c-e

  

  2C-E

  

  2C-E

  

  2C-E

  49.0%

  ---

  7

  

  TMPEA

  

  2,4,5-Trimethoxyphen...

  49.0%

  ---

  8

  

  3,4,5-BMM

  49.0%

  ---

  9

  

  2,3-DMPEA

  

  3-Methoxy-2-trideute...

  49.0%

  ---

  10

  

  2C-TMA-6

  49.0%

  ---

  11

  

  2C-TMA-5

  49.0%

  ---

  12

  

  3-Demethylmescaline

  49.0%

  ---

  13

  

  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

  49.0%

  ---

  14

  

  2C-C

  

  2c-c

  

  2C-C

  

  2C-C

  

  2C-C

  49.0%

  ---

  15

  

  2-Cl-4,5-DMPEA

  49.0%

  ---

  16

  

  IM

  

  Isomescaline

  49.0%

  ---

  17

  

  2-Chloromescaline

  49.0%

  ---

  18

  

  DESMETHYL

  49.0%

  ---

  19

  

  2-Cl-3,4-DMPEA

  49.0%

  ---

  20

  

  homo-Mescaline

  49.0%

  ---

  21

  

  6-Me-2,4-DMPEA

  49.0%

  ---

  22

  

  3-Cl-4,5-DMPEA

  49.0%

  ---

  23

  

  TMPEA-4

  49.0%

  ---

  24

  

  ψ-2C-D

  49.0%

  ---

  25

  

  2C-D

  

  2c-d

  

  2C-D

  

  2C-D

  

  2C-D

  49.0%

  ---

  26

  

  DESOXY

  

  DESOXY

  48.9%

  ---

  27

  

  Hemi-flyscaline

  48.9%

  ---

  28

  

  2C-G-3

  48.9%

  ---

  29

  

  2C-G-2

  48.7%

  ---

  30

  

  2C-G-1

  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

    

    2,5-HMA

    

    2

    

    PBA

    

    2-(4-Bromo-phenyl)-1...

    

    Para-Bromoamphetamin...

    

    3

    

    TMPEA-4

    

    4

    

    DMPEA

    

    3,4-Dimethoxypheneth...

    83.6%

    ---

    5

    

    β-HOM

    83.6%

    ---

    6

    

    β-HO-DMA

    83.6%

    ---

    7

    

    N-Me-DMPEA-2

    83.6%

    ---

    8

    

    2,4-DMPEA

    83.5%

    ---

    9

    

    5-AEDB

    83.5%

    ---

    10

    

    2C-G-1

    83.5%

    ---

    11

    

    2-(2H-1,3-Benzodioxo...

    83.4%

    ---

    12

    

    2-EA

    83.4%

    ---

    13

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    83.4%

    ---

    14

    

    MDAI

    

    mdai

    

    5,6-MDAI

    

    MDAI

    

    MDAI

    83.3%

    ---

    15

    

    3-Demethylmescaline

    83.1%

    ---

    16

    

    2-MA

    

    2-(2-Methoxy-phenyl)...

    

    2-Methoxyamphetamine

    83.0%

    ---

    17

    

    3,5-DMPEA

    82.7%

    ---

    18

    

    LOPHOPHINE

    

    Lophophine

    82.2%

    ---

    19

    

    2C-H

    

    2C-H

    

    2C-H

    81.3%

    ---

  • 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

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    2

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    3

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    

    4

    

    MiPLA

    

    MIPLA

    

    Methylisopropyllyser...

    39.7%

    ---

    5

    

    LSZ

    

    lsz

    

    LA-RR-Az

    

    LA-cis-AZ

    

    LSZ

    

    LSZ

    

    Lysergic acid 2,4-di...

    39.7%

    ---

    6

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    39.7%

    ---

    7

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    39.7%

    ---

    8

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    39.7%

    ---

    9

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    39.7%

    ---

    10

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    39.7%

    ---

    11

    

    THJ-018

    

    THJ-018

    

    THJ-018

    39.7%

    ---

    12

    

    bzp

    

    BZP

    

    Benzylpiperazine

    39.7%

    ---

    13

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    39.7%

    ---

    14

    

    Iso-LSD

    

    LSD

    

    lsd

    

    LSD

    

    l-LSD

    

    d-iso-LSD

    

    l-iso-LSD

    

    Lysergide

    

    LSD

    

    LYSERGIC ACID DIETHY...

    

    LSD

    39.6%

    ---

    15

    

    4-fea

    

    4-FEA

    39.5%

    ---

    16

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    39.5%

    ---

    17

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    39.4%

    ---

    18

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    39.2%

    ---

    19

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    39.2%

    ---

    20

    

    Cinolazepam

    

    cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    39.1%

    ---

    21

    

    Pregabalin

    

    pregabalin

    

    Pregabalin

    

    Pregabalin

    

    Prégabaline

    

    Pregabalin

    

    Pregabalin

    39.1%

    ---

    22

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    39.0%

    ---

    23

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    38.7%

    ---

    24

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.6%

    ---

    25

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    38.3%

    ---

    26

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    38.3%

    ---

    27

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    38.2%

    ---

    28

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    38.2%

    ---

    29

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    37.5%

    ---

    30

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    37.2%

    ---

  • 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

  N-Acetylation of aralkylamine

  Product:

  InChI=1S/C12H15NO4/c...

  Enzymes: EC 2.3.1.87

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  Metabolite: InChI=1S/C10H13...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C9H11N...

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

  Methylenedioxy ring opening

  Product:

  Metabolite: InChI=1S/C9H13N...

  Enzymes: CYP1A2, CYP2D6
  Reactions that metabolism produce from this molecule

  N-Acetylation of aralkylamine

  Product:

  InChI=1S/C12H15NO4/c...

  Enzymes: EC 2.3.1.87

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  Metabolite: InChI=1S/C10H13...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C9H11N...

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

  Methylenedioxy ring opening

  Product:

  Metabolite: InChI=1S/C9H13N...

  Enzymes: CYP1A2, CYP2D6