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

  

  TMPEA

  

  2,4,5-Trimethoxyphen...

  

  2

  

  Acoramone

  

  3

  

  2C-TMA-5

  

  4

  

  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

  49.6%

  ---

  5

  

  N-Methylmescaline

  Check on wiki

  49.6%

  ---

  6

  

  METHYL-MESCALINE

  49.6%

  ---

  7

  

  TMA-6

  

  tma-6

  

  TMA-6

  

  TMA-6

  49.6%

  ---

  8

  

  2C-TMA-6

  49.6%

  ---

  9

  

  TeMA

  49.6%

  ---

  10

  

  Org-25435

  Check on drugmap

  49.6%

  ---

  11

  

  1,1-Dimethoxyethane

  Check on pubchem

  49.6%

  ---

  12

  

  TA

  

  2,3,4,5-Tetramethoxy...

  49.6%

  ---

  13

  

  TeMPEA

  49.6%

  ---

  14

  

  TeMA-2

  49.6%

  ---

  15

  

  TeMA-3

  49.6%

  ---

  16

  

  1,2-Dimethoxyethane

  Check on pubchem

  49.6%

  ---

  17

  

  Dimethyl carbonate

  Check on pubchem

  49.6%

  ---

  18

  

  Trimethoxymethane

  Check on pubchem

  49.6%

  ---

  19

  

  TeMPEA-2

  49.6%

  ---

  20

  

  TeMPEA-3

  49.6%

  ---

  21

  

  PeMA

  49.6%

  ---

  22

  

  Trimethoxysilane

  Check on pubchem

  49.6%

  ---

  23

  

  BOM

  

  BOM (psychedelic)

  49.6%

  ---

  24

  

  PeMPEA

  49.6%

  ---

  25

  

  BOT

  49.6%

  ---

  26

  

  Dimethoxymethane

  Check on pubchem

  49.6%

  ---

  27

  

  Dimethyl Ether

  Check on pubchem

  49.5%

  ---

  28

  

  Trimethyl phosphite

  Check on pubchem

  49.5%

  ---

  29

  

  3-(Trimethoxysilyl)p...

  Check on pubchem

  49.4%

  ---

  30

  

  Tetramethoxysilane

  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. 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

    

    FUB-JWH-018

    

    FUB-JWH-018

    

    2

    

    AD-18

    

    ADB-FUBIATA

    

    3

    

    JWH-200

    

    1-(2-(4-Morpholinyl)...

    

    JWH-200

    

    4

    

    Eletriptan

    

    Eletriptan

    85.4%

    ---

    5

    

    Levophenacylmorphan

    

    Levophenacylmorphan

    85.4%

    ---

    6

    

    Org-28611

    

    Org 28611

    85.3%

    ---

    7

    

    N2-({1-[(4-Fluorophe...

    85.3%

    ---

    8

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    85.3%

    ---

    9

    

    AM-1220

    

    AM-1220

    85.3%

    ---

    10

    

    GRC-10693

    

    Tedalinab

    

    Tedalinab

    85.3%

    ---

    11

    

    APICA

    

    APICA

    

    APICA (synthetic can...

    85.3%

    ---

    12

    

    Ro-11-5073

    85.2%

    ---

    13

    

    5F-CUMYL-PINACA

    

    5F-CUMYL-PINACA

    85.2%

    ---

    14

    

    JZL-184

    

    JZL184

    

    JZL184

    85.0%

    ---

    15

    

    Hexahydrocannabinol

    

    Hexahydrocannabinol

    85.0%

    ---

    16

    

    Haloperidol propiona...

    85.0%

    ---

    17

    

    HU-336

    

    HU-336

    84.7%

    ---

    18

    

    Perrottetinene

    

    Perrottetinene

    84.6%

    ---

    19

    

    Bay 38-7271

    

    BAY 38-7271

    83.9%

    ---

  • 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

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    

    2

    

    3′-F-4-MAR

    

    3

    

    N,N-Me-2,5-HMPEA

    

    4

    

    BODM

    88.7%

    ---

    5

    

    MM-GEA

    88.7%

    ---

    6

    

    6-Fluoro-AMT

    

    6-Fluoro-AMT

    88.7%

    ---

    7

    

    5-Carbamoyl-T

    

    [3H]5-CT

    

    5-Carboxamidotryptam...

    88.7%

    ---

    8

    

    1-(3,5-Dimethoxyphen...

    88.7%

    ---

    9

    

    IM

    

    Isomescaline

    88.7%

    ---

    10

    

    1-(2,6-Dimethoxyphen...

    88.7%

    ---

    11

    

    β,N-Me-4-MPEA

    88.7%

    ---

    12

    

    β,3,4-TMPEA

    88.7%

    ---

    13

    

    4-FPO

    88.7%

    ---

    14

    

    25H-NMe

    88.7%

    ---

    15

    

    N-Methylhomoveratryl...

    88.7%

    ---

    16

    

    β,N-Me-2-MPEA

    88.7%

    ---

    17

    

    N-Me-3,5-DMPEA

    88.7%

    ---

    18

    

    2,3-HMeMMPEA

    88.7%

    ---

    19

    

    BO3MM

    88.7%

    ---

    20

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.7%

    ---

  • 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

    

    NEP

    

    NEP

    

    N-Ethylpentedrone

    

    2

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    

    3

    

    Galantamine

    

    Galanthamine

    

    Galantamin

    

    Galantamine

    

    Galantamine

    

    Galantamine

    

    4

    

    2C-P

    

    2c-p

    

    2C-P

    

    2C-P

    

    2C-P

    42.9%

    ---

    5

    

    2c-ip

    

    2C-IP

    

    2C-iP

    42.9%

    ---

    6

    

    4-FA

    

    4-fa

    

    4-FA

    

    4-FA

    

    4-Fluoroamphetamine

    42.9%

    ---

    7

    

    Iso-LSD

    

    LSD

    

    lsd

    

    LSD

    

    l-LSD

    

    d-iso-LSD

    

    l-iso-LSD

    

    Lysergide

    

    LSD

    

    LYSERGIC ACID DIETHY...

    

    LSD

    42.9%

    ---

    8

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    42.8%

    ---

    9

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    42.7%

    ---

    10

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    42.7%

    ---

    11

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    42.7%

    ---

    12

    

    4-cmc

    

    4-CMC

    

    4-CMC

    

    4-Chloromethcathinon...

    42.6%

    ---

    13

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    42.6%

    ---

    14

    

    Oxiracetam

    

    oxiracetam

    

    Oxiracetam

    

    Oxiracétam

    

    Oxiracetam

    42.6%

    ---

    15

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    42.5%

    ---

    16

    

    Cinolazepam

    

    cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    42.5%

    ---

    17

    

    Mirtazapine

    

    Mirtazapine

    

    Mirtazapine

    

    Mirtazapine

    

    Esmirtazapine

    42.5%

    ---

    18

    

    F-Phenibut

    

    fluorophenibut

    

    F-Phenibut

    

    4-Amino-3-(4-fluoro-...

    42.4%

    ---

    19

    

    25H-NBOMe

    

    25h-nbome

    

    25H-NBOMe

    

    25H-NBOMe

    42.0%

    ---

    20

    

    TMA-6

    

    tma-6

    

    TMA-6

    

    TMA-6

    41.9%

    ---

    21

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    41.8%

    ---

    22

    

    methoxyketamine

    

    2-MDCK

    41.7%

    ---

    23

    

    fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    41.3%

    ---

    24

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    41.2%

    ---

    25

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    40.9%

    ---

    26

    

    Pregabalin

    

    pregabalin

    

    Pregabalin

    

    Pregabalin

    

    Prégabaline

    

    Pregabalin

    

    Pregabalin

    40.8%

    ---

    27

    

    4-fea

    

    4-FEA

    40.6%

    ---

    28

    

    db-mdbp

    

    DF-MDBP

    40.3%

    ---

    29

    

    Memantine

    

    memantine

    

    Memantine

    

    Memantine

    

    Memantine

    

    Memantine

    40.1%

    ---

    30

    

    Nitrous

    

    nitrous

    

    Nitrous oxide

    

    Nitrous Oxide

    

    Nitreux

    

    Nitrous oxide

    

    Nitrous oxide

    39.2%

    ---

  • 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

  Hydroxylation of acyclic aliphatic secondary carbon

  Product:

  InChI=1S/C18H13F6NO5...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C9, CYP2E1, CYP3A4

  Hydroxylation of acyclic aliphatic secondary carbon

  Product:

  InChI=1S/C18H13F6NO5...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C9, CYP2E1, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Product:

  InChI=1S/C18H13F6NO5...

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

  Degradation of nitrile to carboxamide

  Product:

  InChI=1S/C18H15F6NO5...

  Enzymes: EC 4.2.1.84

  Degradation of nitrile to carboxylic acid

  Product:

  InChI=1S/C18H14F6O6S...

  Enzymes: EC 3.5.5.1
  Reactions that metabolism produce from this molecule

  Hydroxylation of acyclic aliphatic secondary carbon

  Product:

  InChI=1S/C18H13F6NO5...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C9, CYP2E1, CYP3A4

  Hydroxylation of acyclic aliphatic secondary carbon

  Product:

  InChI=1S/C18H13F6NO5...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C9, CYP2E1, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Product:

  InChI=1S/C18H13F6NO5...

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

  Degradation of nitrile to carboxamide

  Product:

  InChI=1S/C18H15F6NO5...

  Enzymes: EC 4.2.1.84

  Degradation of nitrile to carboxylic acid

  Product:

  InChI=1S/C18H14F6O6S...

  Enzymes: EC 3.5.5.1