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

  

  2-MeOMC

  

  2

  

  2-MEB

  

  3

  

  4-fmc

  

  4-FMC

  

  Flephedrone

  

  4

  

  3F-NEB

  

  3F-NEB

  49.1%

  ---

  5

  

  3-fmc

  

  3-FMC

  

  3-Fluoromethcathinon...

  49.1%

  ---

  6

  

  4f-neb

  

  4F-NEB

  49.1%

  ---

  7

  

  NEP

  

  NEP

  

  N-Ethylpentedrone

  49.1%

  ---

  8

  

  NRG-3

  Check on isomerdesign

  

  BMAPN

  Check on wiki

  49.1%

  ---

  9

  

  Mexedrone

  

  mexedrone

  

  Mexedrone

  

  Mexedrone

  

  Mexedrone

  49.1%

  ---

  10

  

  4-cmc

  

  4-CMC

  

  4-CMC

  

  4-Chloromethcathinon...

  49.0%

  ---

  11

  

  3-cmc

  

  3-CMC

  

  3-CMC

  

  3-Chloromethcathinon...

  49.0%

  ---

  12

  

  Propylcathinone

  49.0%

  ---

  13

  

  3-MMC

  

  3-mmc

  

  3-MMC

  

  3-MMC

  

  3-Methylmethcathinon...

  49.0%

  ---

  14

  

  Mephedrone

  

  mephedrone

  

  4-MMC

  

  Mephedrone

  

  4-MMC / Méphédrone

  

  Mephedrone

  49.0%

  ---

  15

  

  4-Me-Hexedrone

  49.0%

  ---

  16

  

  2-MMC

  

  2-mmc

  

  2-MMC

  

  2-MMC

  

  2-Methylmethcathinon...

  49.0%

  ---

  17

  

  4-epd

  

  ethyl-pentedrone

  

  4-EPD

  49.0%

  ---

  18

  

  ETH-CAT

  

  ethylcathinone

  

  Ethcathinone

  

  ETH-CAT

  

  Ethcathinone

  49.0%

  ---

  19

  

  Isohexedrone

  49.0%

  ---

  20

  

  neb

  

  NEB

  

  N-Ethylbuphedrone

  48.9%

  ---

  21

  

  4-fluoropentedrone

  

  4F-Pentedrone

  48.9%

  ---

  22

  

  4-CPD

  48.9%

  ---

  23

  

  4-mpd

  

  4-Methylpentedrone

  

  4-Methylpentedrone

  48.9%

  ---

  24

  

  Hexedrone

  

  hexedrone

  

  Hexedrone

  

  Hexédrone

  

  Hexedrone

  48.9%

  ---

  25

  

  4-emc

  

  4-EMC

  

  4-Ethylmethcathinone

  48.9%

  ---

  26

  

  Methcathinone

  

  Methcathinone

  

  Methcathinone

  48.9%

  ---

  27

  

  4-Methylbuphedrone

  Check on wiki

  48.8%

  ---

  28

  

  4-Methylbuphedrone

  48.8%

  ---

  29

  

  Pentedrone

  

  pentedrone

  

  Pentedrone

  

  Pentedrone

  

  Pentedrone

  48.7%

  ---

• 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

    

    4-fmc

    

    4-FMC

    

    Flephedrone

    

    2

    

    N-iPrPEA

    

    3

    

    Mephedrone

    

    mephedrone

    

    4-MMC

    

    Mephedrone

    

    4-MMC / Méphédrone

    

    Mephedrone

    

    4

    

    mephenmetrazine

    

    Phendimetrazine

    

    Antapentan

    

    Phendimetrazine

    

    Phendimetrazine

    82.8%

    ---

    5

    

    isophenmetrazine

    

    Iso-phenmetrazine

    82.7%

    ---

    6

    

    ABT-418

    

    ABT-418

    

    ABT-418

    82.7%

    ---

    7

    

    bzp

    

    BZP

    

    Benzylpiperazine

    82.6%

    ---

    8

    

    N,N-DMPEA

    

    N,N-Dimethylphenethy...

    82.6%

    ---

    9

    

    NNDMA

    

    Dimethylamphetamine

    82.6%

    ---

    10

    

    Clominorex

    

    Clominorex

    82.5%

    ---

    11

    

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

    82.4%

    ---

    12

    

    N-Ethylamphetamine

    

    Etilamfetamine

    

    Etilamfetamine

    82.3%

    ---

    13

    

    1-Chloro-N-methyl-1-...

    82.2%

    ---

    14

    

    Pargyline

    

    Pargyline

    

    Pargyline

    82.2%

    ---

    15

    

    4-FMA

    

    4-fma

    

    4-FMA

    

    4-FMA

    

    4-Fluoromethamphetam...

    82.1%

    ---

    16

    

    4-MeA

    

    4-Methylamphetamine

    82.0%

    ---

    17

    

    N-Methylepinephrine

    81.4%

    ---

    18

    

    Dimethylcathinone

    

    Metamfepramone

    81.1%

    ---

    19

    

    ETH-CAT

    

    ethylcathinone

    

    Ethcathinone

    

    ETH-CAT

    

    Ethcathinone

    80.6%

    ---

  • 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

    

    MiPLA

    

    MIPLA

    

    Methylisopropyllyser...

    

    2

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    

    3

    

    Buprenorphine

    

    buprenorphine

    

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

    

    Buprénorphine

    

    Buprenorphine

    

    Buprenorphine

    

    4

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    39.0%

    ---

    5

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.8%

    ---

    6

    

    5F-PB-22

    

    5f-pb-22

    

    5F-PB-22

    

    5F-PB-22

    

    5F-PB-22

    38.6%

    ---

    7

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    38.5%

    ---

    8

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    38.5%

    ---

    9

    

    1cP-MiPLA

    

    1cP-MIPLA

    38.4%

    ---

    10

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    38.2%

    ---

    11

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    38.1%

    ---

    12

    

    bzp

    

    BZP

    

    Benzylpiperazine

    38.1%

    ---

    13

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    38.0%

    ---

    14

    

    THJ-018

    

    THJ-018

    

    THJ-018

    37.8%

    ---

    15

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    37.8%

    ---

    16

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    37.8%

    ---

    17

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    37.8%

    ---

    18

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    37.8%

    ---

    19

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    37.8%

    ---

    20

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    37.8%

    ---

    21

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    37.8%

    ---

    22

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    37.3%

    ---

    23

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    36.6%

    ---

    24

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    36.4%

    ---

    25

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    36.4%

    ---

    26

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    36.0%

    ---

    27

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    35.7%

    ---

    28

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    35.6%

    ---

    29

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    35.5%

    ---

    30

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    35.5%

    ---

  • 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

  Reduction of carbonyl

  Product:

  InChI=1S/C11H17NO/c1...

  Enzymes: EC 1.1.1.184

  O-Hydroxylation of monosubstituted benzene

  Product:

  InChI=1S/C11H15NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Product:

  InChI=1S/C11H15NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of penultimate aliphatic secondary carbon

  Product:

  InChI=1S/C11H15NO2/c...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C11H15NO2/c...

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

  Terminal desaturation

  Product:

  InChI=1S/C11H13NO/c1...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C10H10...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: Methylamine

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C10H13...

  Enzymes: CYP1A2, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4
  Reactions that metabolism produce from this molecule

  Reduction of carbonyl

  Product:

  InChI=1S/C11H17NO/c1...

  Enzymes: EC 1.1.1.184

  O-Hydroxylation of monosubstituted benzene

  Product:

  InChI=1S/C11H15NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Product:

  InChI=1S/C11H15NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of penultimate aliphatic secondary carbon

  Product:

  InChI=1S/C11H15NO2/c...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C11H15NO2/c...

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

  Terminal desaturation

  Product:

  InChI=1S/C11H13NO/c1...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C10H10...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: Methylamine

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C10H13...

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