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

  

  β′-Phenyl fentanyl

  

  2

  

  2-Fluorofentanyl

  

  3

  

  p-Fluoro-furanylfent...

  

  Parafluorofuranylfen...

  

  4

  

  4-Cl-iBF

  

  4-Chloroisobutyrylfe...

  49.0%

  ---

  5

  

  p-Fluoro-isobutyrylf...

  Check on isomerdesign

  

  4-Fluoroisobutyrfent...

  Check on wiki

  49.0%

  ---

  6

  

  AMINOFENTANYL

  Check on drugmap

  49.0%

  ---

  7

  

  parafluorobutyrfenta...

  

  p-Fluoro-butyrylfent...

  

  4-Fluorobutyrfentany...

  48.9%

  ---

  8

  

  Fentanyl carbamate

  Check on isomerdesign

  

  Fentanyl carbamate

  Check on wiki

  48.9%

  ---

  9

  

  furanylfentanyl

  

  Furanylfentanyl

  48.9%

  ---

  10

  

  Furanylfentanyl

  Check on wiki

  48.9%

  ---

  11

  

  Thiofentanyl

  

  Thiofentanyl

  48.9%

  ---

  12

  

  butyrfentanyl

  

  Butyrylfentanyl

  

  Butyrfentanyl

  

  Butyrfentanyl

  48.9%

  ---

  13

  

  Isobutyrylfentanyl

  

  Isobutyrylfentanyl

  48.9%

  ---

  14

  

  Ethyl-4-ANPP

  48.9%

  ---

  15

  

  Ocfentanil

  

  OCFENTANIL

  

  Ocfentanil

  48.9%

  ---

  16

  

  Phenylpropyl-norfent...

  Check on isomerdesign

  

  Homofentanyl

  Check on wiki

  48.9%

  ---

  17

  

  (1-Phenethyl-piperid...

  Check on drugmap

  48.9%

  ---

  18

  

  4″-Methyl-acetylfent...

  

  4-Methylphenethylace...

  48.9%

  ---

  19

  

  Thenylfentanyl

  Check on isomerdesign

  

  Thenylfentanyl

  Check on wiki

  48.9%

  ---

  20

  

  o-Methyl-acetylfenta...

  48.9%

  ---

  21

  

  methoxyacetyl-fentan...

  

  Methoxyacetylfentany...

  

  Methoxyacetylfentany...

  

  Methoxyacetylfentany...

  48.9%

  ---

  22

  

  parafluorofentanyl

  

  p-Fluorofentanyl

  

  Parafluorofentanyl

  48.9%

  ---

  23

  

  o-Fluorofentanyl

  

  Orthofluorofentanyl

  48.9%

  ---

  24

  

  Fentanyl

  

  fentanyl

  

  Fentanyl

  

  Fentanyl

  

  Fentanyl

  

  Fentanyl

  

  Fentanyl

  48.8%

  ---

  25

  

  Fentranyl

  48.8%

  ---

  26

  

  Acetylfentanyl

  

  acetylfentanyl

  

  Acetylfentanyl

  

  Acétylfentanyl

  

  Acetylfentanyl

  48.8%

  ---

  27

  

  N-Benzylfentanyl

  

  Benzylfentanyl

  48.8%

  ---

  28

  

  Tetrahydrofuranylfen...

  

  Tetrahydrofuranylfen...

  48.6%

  ---

  29

  

  cyclopentyl-fentanyl

  

  Cyclopentylfentanyl

  

  Cyclopentylfentanyl

  48.4%

  ---

  30

  

  Cyclopropylfentanyl

  

  Cyclopropylfentanyl

  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

    

    7-Methyl-5-MeO-DMT

    

    5-Methoxy-7,N,N-trim...

    

    2

    

    3,5-Cl-4-EPEA

    

    3

    

    5-Chloro-DMT

    

    5-Chloro-DMT

    

    4

    

    5-MeO-DMT

    

    5-meo-dmt

    

    5-MeO-DMT

    

    5-MeO-DMT

    

    5-MEO-DMT

    

    5-MeO-DMT

    83.9%

    ---

    5

    

    5-meo-met

    

    5-MeO-MET

    

    5-MeO-MET

    83.8%

    ---

    6

    

    5-Nitro-DMT

    83.8%

    ---

    7

    

    N,N-Me-DOB

    83.8%

    ---

    8

    

    5-Methyl-AET

    83.7%

    ---

    9

    

    5-EtO-AMT

    

    5-Ethoxy-αMT

    83.7%

    ---

    10

    

    Melatonin

    

    melatonin

    

    Melatonin

    

    Melatonin

    

    Mélatonine

    

    Melatonin

    

    Melatonin as a medic...

    

    Melatonin

    83.7%

    ---

    11

    

    5-AcO-DMT

    

    O-Acetylbufotenine

    83.7%

    ---

    12

    

    MPMI

    

    MPMI (drug)

    83.7%

    ---

    13

    

    5-Chloro-AMT

    

    5-Chloro-αMT

    83.7%

    ---

    14

    

    N-sec-Butyl-MDA

    83.6%

    ---

    15

    

    5-MeO-AET

    

    5-MeO-AET

    83.3%

    ---

    16

    

    7-Methyl-DMT

    

    7,N,N-TMT

    83.3%

    ---

    17

    

    5-Cyano-DMT

    83.1%

    ---

    18

    

    5-br-dmt

    

    5-Bromo-DMT

    

    5-Bromo-DMT

    83.1%

    ---

    19

    

    5-MeO-α-methyl-NMT

    

    Alpha,N,O-TMS

    81.5%

    ---

  • 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

    

    N,N-Me-2,5-HMPEA

    

    2

    

    Pargyline

    

    Pargyline

    

    Pargyline

    

    3

    

    DESOXY

    

    DESOXY

    

    4

    

    2-ADN

    

    2-Amino-1,2-dihydron...

    88.6%

    ---

    5

    

    4-TM

    88.6%

    ---

    6

    

    ψ-2C-D

    88.6%

    ---

    7

    

    homo-PMA

    88.6%

    ---

    8

    

    BO3MA

    88.6%

    ---

    9

    

    TMPEA-4

    88.6%

    ---

    10

    

    N-Methylmetanephrine

    88.6%

    ---

    11

    

    DESMETHYL-M

    88.6%

    ---

    12

    

    4B-MAR

    88.5%

    ---

    13

    

    IM

    

    Isomescaline

    88.5%

    ---

    14

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    88.5%

    ---

    15

    

    BO3MM

    88.5%

    ---

    16

    

    Tryptophol

    88.5%

    ---

    17

    

    2C-TMA-5

    88.5%

    ---

    18

    

    1-(2,6-Dimethoxyphen...

    88.5%

    ---

    19

    

    N-Me-3,5-DMPEA

    88.5%

    ---

    20

    

    2,3-HMeMMPEA

    88.5%

    ---

  • 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

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    

    2

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    Haloperidol

    

    3

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    

    4

    

    THJ-018

    

    THJ-018

    

    THJ-018

    39.1%

    ---

    5

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    39.1%

    ---

    6

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    39.1%

    ---

    7

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    39.1%

    ---

    8

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    39.1%

    ---

    9

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    39.1%

    ---

    10

    

    PCP

    

    pcp

    

    PCP

    

    Phencyclidine

    

    PCP

    

    Phencyclidine

    

    Phencyclidine

    39.1%

    ---

    11

    

    4F-ADB

    

    4F-MDMB-BINACA

    

    4F-MDMB-BINACA

    39.1%

    ---

    12

    

    Cinolazepam

    

    cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    39.0%

    ---

    13

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.9%

    ---

    14

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    38.8%

    ---

    15

    

    Fentanyl

    

    fentanyl

    

    Fentanyl

    

    Fentanyl

    

    Fentanyl

    

    Fentanyl

    

    Fentanyl

    38.7%

    ---

    16

    

    3-FA

    

    3-fa

    

    3-FA

    

    3-FA

    

    3-Fluoroamphetamine

    38.7%

    ---

    17

    

    bzp

    

    BZP

    

    Benzylpiperazine

    38.7%

    ---

    18

    

    PARGY-LAD

    

    PARGY-LAD

    

    PARGY-LAD

    38.6%

    ---

    19

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    38.4%

    ---

    20

    

    LSZ

    

    lsz

    

    LA-RR-Az

    

    LA-cis-AZ

    

    LSZ

    

    LSZ

    

    Lysergic acid 2,4-di...

    38.4%

    ---

    21

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    38.3%

    ---

    22

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    38.2%

    ---

    23

    

    MiPLA

    

    MIPLA

    

    Methylisopropyllyser...

    38.2%

    ---

    24

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    38.0%

    ---

    25

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    38.0%

    ---

    26

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    37.7%

    ---

    27

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    37.6%

    ---

    28

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    37.3%

    ---

    29

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    36.5%

    ---

    30

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    35.8%

    ---

  • 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

  Aromatic OH-glucuronidation

  Product:

  InChI=1S/C19H24N2O9/...

  Enzymes: EC 2.4.1.17

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C13H16N2O4/...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C12H14...

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

  Aromatic hydroxylation of fused benzene ring

  Product:

  Metabolite: InChI=1S/C13H16...

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

  Aromatic OH-glucuronidation

  Product:

  InChI=1S/C19H24N2O9/...

  Enzymes: EC 2.4.1.17

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C13H16N2O4/...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C12H14...

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

  Aromatic hydroxylation of fused benzene ring

  Product:

  Metabolite: InChI=1S/C13H16...

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