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

  

  4-cmc

  

  4-CMC

  

  4-CMC

  

  4-Chloromethcathinon...

  

  2

  

  2-MeOMC

  

  3

  

  2-HO-N-Me-5-EA-βk

  

  4

  

  4-Cl-3-MMC

  

  4-Cl-3-MMC

  49.0%

  ---

  5

  

  3-MPC

  49.0%

  ---

  6

  

  ETH-CAT

  

  ethylcathinone

  

  Ethcathinone

  

  ETH-CAT

  

  Ethcathinone

  49.0%

  ---

  7

  

  neb

  

  NEB

  

  N-Ethylbuphedrone

  49.0%

  ---

  8

  

  3,4-DMMC

  

  3,4-Dimethylmethcath...

  49.0%

  ---

  9

  

  4-Me-N-Propylcathino...

  49.0%

  ---

  10

  

  3-meomc

  

  3-MeOMC

  49.0%

  ---

  11

  

  Methcathinone

  

  Methcathinone

  

  Methcathinone

  49.0%

  ---

  12

  

  methedrone

  

  Methedrone

  

  Methedrone

  49.0%

  ---

  13

  

  2-mec

  

  2-MEC

  49.0%

  ---

  14

  

  2-MEB

  49.0%

  ---

  15

  

  4-epd

  

  ethyl-pentedrone

  

  4-EPD

  49.0%

  ---

  16

  

  3-mec

  

  3-MEC

  48.9%

  ---

  17

  

  4-fluoropentedrone

  

  4F-Pentedrone

  48.9%

  ---

  18

  

  4-MEC

  

  4-mec

  

  4-MEC

  

  4-MEC

  

  4-Methylethcathinone

  48.9%

  ---

  19

  

  Pentedrone

  

  pentedrone

  

  Pentedrone

  

  Pentedrone

  

  Pentedrone

  48.9%

  ---

  20

  

  4-CPD

  48.9%

  ---

  21

  

  Mexedrone

  

  mexedrone

  

  Mexedrone

  

  Mexedrone

  

  Mexedrone

  48.9%

  ---

  22

  

  4-Me-Hexedrone

  48.9%

  ---

  23

  

  2-MMC

  

  2-mmc

  

  2-MMC

  

  2-MMC

  

  2-Methylmethcathinon...

  48.9%

  ---

  24

  

  3-MMC

  

  3-mmc

  

  3-MMC

  

  3-MMC

  

  3-Methylmethcathinon...

  48.8%

  ---

  25

  

  Mephedrone

  

  mephedrone

  

  4-MMC

  

  Mephedrone

  

  4-MMC / Méphédrone

  

  Mephedrone

  48.8%

  ---

  26

  

  buphedrone

  

  Buphedrone

  

  Buphedrone

  48.8%

  ---

  27

  

  4-emc

  

  4-EMC

  

  4-Ethylmethcathinone

  48.7%

  ---

  28

  

  4-mpd

  

  4-Methylpentedrone

  

  4-Methylpentedrone

  48.7%

  ---

  29

  

  4-Methylbuphedrone

  Check on wiki

  48.3%

  ---

  30

  

  4-Methylbuphedrone

  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

    

    EPT

    

    ept

    

    EPT

    

    EPT

    

    Ethylpropyltryptamin...

    

    2

    

    amfecloral

    

    Amfecloral

    

    Amfecloral

    

    3

    

    MSBT

    

    4

    

    DET

    

    det

    

    DET

    

    DET

    

    N,N-diethyl-2-(1H-in...

    

    Diethyltryptamine

    84.0%

    ---

    5

    

    3,5-Cl-4-MA

    84.0%

    ---

    6

    

    RU-24969

    

    RU 24969

    

    RU-24,969

    84.0%

    ---

    7

    

    MPMI

    

    MPMI (drug)

    84.0%

    ---

    8

    

    5-Fluoro-AET

    

    5-Fluoro-AET

    84.0%

    ---

    9

    

    6-Chloro-DMT

    83.9%

    ---

    10

    

    5,6-Dibromo-T

    

    5,6-Dibromotryptamin...

    83.9%

    ---

    11

    

    5-IPrO-AMT

    83.9%

    ---

    12

    

    4f-pvp

    

    4F-PVP

    

    1-(4-fluorophenyl)-2...

    

    4'-Fluoro-α-pyrrolid...

    83.8%

    ---

    13

    

    5-MeO-α-methyl-DMT

    83.8%

    ---

    14

    

    Oxaflozane

    

    Oxaflozane

    83.7%

    ---

    15

    

    MBT

    

    Methylbutyltryptamin...

    83.6%

    ---

    16

    

    ED-pyr-A

    83.3%

    ---

    17

    

    pyr-T

    

    Pyr-T

    83.0%

    ---

    18

    

    7-Ethyl-DMT

    82.9%

    ---

    19

    

    SN-22

    

    SN-22

    81.9%

    ---

  • 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

    

    BO3MA

    

    2

    

    4-FPO

    

    3

    

    4B-MAR

    

    4

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.5%

    ---

    5

    

    N,N-Me-2,5-HMPEA

    88.5%

    ---

    6

    

    IM

    

    Isomescaline

    88.5%

    ---

    7

    

    25H-NMe

    88.4%

    ---

    8

    

    6-Bromo-T

    

    6-Bromotryptamine

    88.4%

    ---

    9

    

    DESOXY

    

    DESOXY

    88.4%

    ---

    10

    

    1-(3,5-Dimethoxyphen...

    88.4%

    ---

    11

    

    β,3,4-TMPEA

    88.4%

    ---

    12

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    88.4%

    ---

    13

    

    BO3MM

    88.3%

    ---

    14

    

    4C-MAR

    88.3%

    ---

    15

    

    N-Methylhomoveratryl...

    88.3%

    ---

    16

    

    N-Me-3,5-DMPEA

    88.3%

    ---

    17

    

    β,N-Me-4-MPEA

    88.3%

    ---

    18

    

    β,N-Me-2-MPEA

    88.3%

    ---

    19

    

    2,3-HMeMMPEA

    88.3%

    ---

    20

    

    DESMETHYL-M

    88.3%

    ---

  • 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

    

    MiPLA

    

    MIPLA

    

    Methylisopropyllyser...

    

    2

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    

    3

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    

    4

    

    Buprenorphine

    

    buprenorphine

    

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

    

    Buprénorphine

    

    Buprenorphine

    

    Buprenorphine

    39.1%

    ---

    5

    

    5F-PB-22

    

    5f-pb-22

    

    5F-PB-22

    

    5F-PB-22

    

    5F-PB-22

    38.7%

    ---

    6

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.6%

    ---

    7

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    38.5%

    ---

    8

    

    1cP-MiPLA

    

    1cP-MIPLA

    38.5%

    ---

    9

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    38.3%

    ---

    10

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    38.2%

    ---

    11

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    38.2%

    ---

    12

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    38.1%

    ---

    13

    

    bzp

    

    BZP

    

    Benzylpiperazine

    38.0%

    ---

    14

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    37.9%

    ---

    15

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    37.9%

    ---

    16

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    37.9%

    ---

    17

    

    THJ-018

    

    THJ-018

    

    THJ-018

    37.9%

    ---

    18

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    37.9%

    ---

    19

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    37.9%

    ---

    20

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    37.9%

    ---

    21

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    37.9%

    ---

    22

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    37.3%

    ---

    23

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    36.8%

    ---

    24

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    36.4%

    ---

    25

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    36.2%

    ---

    26

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    36.1%

    ---

    27

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    35.7%

    ---

    28

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    35.6%

    ---

    29

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    35.6%

    ---

    30

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    35.6%

    ---

  • 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

  Hydroxylation of aromatic carbon para to halide group

  Product:

  InChI=1S/C11H11Cl2NO...

  Enzymes: CYP1A2, CYP2E1, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C11H11Cl2NO...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C11H11Cl2NO...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C11H11Cl2NO...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C11H11Cl2NO...

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

  Hydroxylation of alicyclic tertiary carbon

  Product:

  InChI=1S/C11H11Cl2NO...

  Enzymes: CYP1A2
  Reactions that metabolism produce from this molecule

  Hydroxylation of aromatic carbon para to halide group

  Product:

  InChI=1S/C11H11Cl2NO...

  Enzymes: CYP1A2, CYP2E1, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C11H11Cl2NO...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C11H11Cl2NO...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C11H11Cl2NO...

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

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C11H11Cl2NO...

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

  Hydroxylation of alicyclic tertiary carbon

  Product:

  InChI=1S/C11H11Cl2NO...

  Enzymes: CYP1A2