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

  

  KUL-7211

  Check on drugmap

  

  2

  

  HMEA

  

  3

  

  MHEA

  

  4

  

  Procaterol

  Check on drugmap

  

  Procaterol

  Check on wiki

  49.1%

  ---

  5

  

  Melevodopa

  Check on wiki

  49.1%

  ---

  6

  

  Metaproterenol sulfa...

  Check on drugmap

  49.1%

  ---

  7

  

  Dihydroxyphenylglyci...

  Check on wiki

  49.1%

  ---

  8

  

  1-(5-Hydroxy-2-metho...

  49.1%

  ---

  9

  

  4-HO-3-MMC

  49.1%

  ---

  10

  

  3-Hydroxy-4-methoxym...

  49.1%

  ---

  11

  

  Fenoterol

  Check on drugmap

  

  Fenoterol

  Check on drugmap

  

  Fenoterol

  Check on drugmap

  

  Fenoterol

  Check on drugmap

  

  Fenoterol

  Check on wiki

  49.1%

  ---

  12

  

  1-(4-Hydroxy-3-metho...

  49.1%

  ---

  13

  

  1-(3-Hydroxy-4-metho...

  49.1%

  ---

  14

  

  PHEA

  49.1%

  ---

  15

  

  Dobutamine

  Check on drugmap

  49.1%

  ---

  16

  

  Masoprocol

  Check on drugmap

  

  Masoprocol

  Check on drugmap

  49.1%

  ---

  17

  

  2-HO-N-Me-5-EA-βk

  49.1%

  ---

  18

  

  Orciprenaline

  

  Orciprenaline

  49.1%

  ---

  19

  

  N-Et-3-HA

  49.1%

  ---

  20

  

  DHAOH

  49.1%

  ---

  21

  

  2-(2-Methylpropanoyl...

  Check on drugmap

  49.1%

  ---

  22

  

  1-(2-Hydroxy-5-methy...

  49.1%

  ---

  23

  

  Isoprenaline

  

  Isoproterenol

  

  Isoprenaline

  49.1%

  ---

  24

  

  3,4-HHMA

  49.1%

  ---

  25

  

  KUC-7483

  Check on drugmap

  49.1%

  ---

  26

  

  N-iBu-DHPEA

  49.0%

  ---

  27

  

  N-Me-DHPEA-βk

  

  Adrenalone

  49.0%

  ---

  28

  

  DHEA

  49.0%

  ---

  29

  

  Phenisonone

  48.9%

  ---

  30

  

  1-(3,4-Dihydroxyphen...

  46.2%

  ---

• 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

    

    N-Me-DMeA

    

    2

    

    2-MTFMA

    

    3

    

    3-MTA

    

    4

    

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

    83.8%

    ---

    5

    

    3,4-DMA

    

    Dimethoxyamphetamine

    83.7%

    ---

    6

    

    EMPEA

    83.6%

    ---

    7

    

    4,6-Me-2-EPEA

    83.5%

    ---

    8

    

    MMDA-3a

    83.5%

    ---

    9

    

    3-Me-2,4-DOM

    83.5%

    ---

    10

    

    2-F-4,5-MDA

    83.5%

    ---

    11

    

    6-Me-MDA

    

    6-Methyl-MDA

    83.5%

    ---

    12

    

    ibuprofen

    

    Ibuprofen

    

    Dexibuprofen

    83.4%

    ---

    13

    

    Chlorphentermine

    

    Chlorphentermine

    

    Chlorphentermine

    83.4%

    ---

    14

    

    β,β-F-PCA

    83.2%

    ---

    15

    

    4-Methylbuphedrone

    83.1%

    ---

    16

    

    4-Me-2,3-DOM

    83.1%

    ---

    17

    

    EIDA

    

    3,4-Ethylidenedioxya...

    82.6%

    ---

    18

    

    4-I-2-MA

    78.1%

    ---

    19

    

    4-Cl-2-MA

    77.6%

    ---

  • 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

    

    fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    2

    

    bk-ivp

    

    bk-IVP

    

    3

    

    Dextropropoxyphene

    

    propoxyphene

    

    dextropropoxyphene

    

    Propoxyphene

    

    Levopropoxyphene

    

    Propoxyphene

    

    Dextropropoxyphène

    

    Dextropropoxyphene

    

    Dextropropoxyphene

    

    Levopropoxyphene

    

    4

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    38.9%

    ---

    5

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    38.8%

    ---

    6

    

    bzp

    

    BZP

    

    Benzylpiperazine

    38.6%

    ---

    7

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.6%

    ---

    8

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    38.2%

    ---

    9

    

    5F-PB-22

    

    5f-pb-22

    

    5F-PB-22

    

    5F-PB-22

    

    5F-PB-22

    38.0%

    ---

    10

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    37.9%

    ---

    11

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    37.8%

    ---

    12

    

    1cP-MiPLA

    

    1cP-MIPLA

    37.7%

    ---

    13

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    37.5%

    ---

    14

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    37.5%

    ---

    15

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    37.5%

    ---

    16

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    37.4%

    ---

    17

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    37.4%

    ---

    18

    

    THJ-018

    

    THJ-018

    

    THJ-018

    37.4%

    ---

    19

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    37.4%

    ---

    20

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    37.4%

    ---

    21

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    37.4%

    ---

    22

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    37.3%

    ---

    23

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    37.2%

    ---

    24

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    36.9%

    ---

    25

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    36.9%

    ---

    26

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    36.8%

    ---

    27

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    35.1%

    ---

    28

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    35.1%

    ---

    29

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    35.1%

    ---

    30

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    35.1%

    ---

  • 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 non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C10H14BrNO2...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C9H12B...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C10H14BrNO2...

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

  Terminal desaturation

  Product:

  InChI=1S/C10H12BrNO/...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C10H14BrNO2...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C10H14BrNO2...

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

  Hydroxylation of aromatic carbon meta to halide group

  Product:

  InChI=1S/C10H14BrNO2...

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

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C10H14BrNO2...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C9H12B...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C10H14BrNO2...

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

  Terminal desaturation

  Product:

  InChI=1S/C10H12BrNO/...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C10H14BrNO2...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C10H14BrNO2...

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

  Hydroxylation of aromatic carbon meta to halide group

  Product:

  InChI=1S/C10H14BrNO2...

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