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

  

  11-Heptanoyloxy-N-n-...

  Check on drugmap

  

  2

  

  SC-52073

  Check on drugmap

  

  3

  

  C6-Δ9-THC

  Check on isomerdesign

  

  Tetrahydrocannabihex...

  Check on wiki

  

  4

  

  Δ3-THC

  Check on isomerdesign

  

  Delta-3-Tetrahydroca...

  Check on wiki

  49.2%

  ---

  5

  

  Myrophine

  

  Myrophine

  49.2%

  ---

  6

  

  (5-Methoxy-chroman-3...

  Check on drugmap

  49.2%

  ---

  7

  

  THC-O

  

  Δ9-THC acetate

  

  THC-O-acetate

  49.2%

  ---

  8

  

  SC-52569

  Check on drugmap

  49.2%

  ---

  9

  

  Hexahydrocannabinol ...

  49.2%

  ---

  10

  

  Menabitan

  

  Menabitan

  49.2%

  ---

  11

  

  Nabitan

  

  Nabitan

  49.2%

  ---

  12

  

  SP-111

  Check on isomerdesign

  

  THC morpholinylbutyr...

  Check on wiki

  49.2%

  ---

  13

  

  Vitamin E

  Check on pubchem

  

  DL-alpha-Tocopherol

  Check on pubchem

  

  Vitamin E

  Check on drugmap

  

  Vitamin E

  Check on drugmap

  49.2%

  ---

  14

  

  GNF-PF-5188

  Check on drugmap

  49.2%

  ---

  15

  

  Oleoyl-estrone

  Check on drugmap

  49.2%

  ---

  16

  

  TEI-6522

  Check on drugmap

  49.2%

  ---

  17

  

  N-(3,3-Dimethyl-cycl...

  Check on drugmap

  49.2%

  ---

  18

  

  UH-232

  Check on drugmap

  

  UH-232

  Check on wiki

  49.2%

  ---

  19

  

  ICI-164384

  Check on drugmap

  49.2%

  ---

  20

  

  Δ9-THCP

  

  Tetrahydrocannabipho...

  49.2%

  ---

  21

  

  DMHP

  

  Dimethylheptylpyran

  49.2%

  ---

  22

  

  O-2694

  

  O-2694

  49.1%

  ---

  23

  

  n-Hexyl-Δ3-THC

  

  Parahexyl

  49.1%

  ---

  24

  

  BBAT

  49.1%

  ---

  25

  

  A-216546

  Check on drugmap

  49.1%

  ---

  26

  

  JWH-138

  Check on wiki

  49.1%

  ---

  27

  

  Nabazenil

  

  Nabazenil

  49.1%

  ---

  28

  

  Δ9-THC succinate

  Check on isomerdesign

  

  THC hemisuccinate

  Check on wiki

  49.1%

  ---

  29

  

  CBD cannabis derivat...

  Check on drugmap

  48.5%

  ---

  30

  

  Naboctate

  

  Naboctate

  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

    

    pCPP

    

    Para-Chlorophenylpip...

    

    2

    

    NEP

    

    NEP

    

    N-Ethylpentedrone

    

    3

    

    2,5-DMMA-βk

    

    4

    

    N,N-Me-2,5-HMA

    83.5%

    ---

    5

    

    Isohexedrone

    83.5%

    ---

    6

    

    3-Methylbenzylpipera...

    

    3-Methylbenzylpipera...

    83.5%

    ---

    7

    

    2-DES-Me-DOM

    83.4%

    ---

    8

    

    4C-H

    83.4%

    ---

    9

    

    Nebracetam

    

    Nebracetam

    

    Nebracetam

    83.4%

    ---

    10

    

    Fenproporex

    

    Fenproporex

    83.2%

    ---

    11

    

    β-Me-2-MMA

    83.1%

    ---

    12

    

    Selegiline

    

    Selegiline

    

    D-Deprenyl

    

    Selegiline

    82.9%

    ---

    13

    

    Hexedrone

    

    hexedrone

    

    Hexedrone

    

    Hexédrone

    

    Hexedrone

    82.9%

    ---

    14

    

    Amfepramone

    

    Diethylpropion

    

    Amfepramone

    

    Amfepramone

    82.7%

    ---

    15

    

    3-FEA

    

    3-fea

    

    3-Fluoroethamphetami...

    

    3-FEA

    

    3-Fluoroethamphetami...

    82.6%

    ---

    16

    

    2-MEB

    82.3%

    ---

    17

    

    3-MiPC

    82.0%

    ---

    18

    

    BAP

    81.6%

    ---

    19

    

    N-Butylamphetamine

    81.6%

    ---

  • 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

    

    Deterenol

    

    Deterenol

    

    2

    

    N-Me-DME

    

    3

    

    2Me3Ph glycidate

    

    4

    

    1-(2-Methoxy-5-methy...

    88.4%

    ---

    5

    

    Pargyline

    

    Pargyline

    

    Pargyline

    88.3%

    ---

    6

    

    4F-MAR

    

    4'-Fluoro-4-methylam...

    87.9%

    ---

    7

    

    β,3,4-TMPEA

    87.8%

    ---

    8

    

    1-(3,5-Dimethoxyphen...

    87.5%

    ---

  • 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

    

    bk-ivp

    

    bk-IVP

    

    2

    

    Buprenorphine

    

    buprenorphine

    

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

    

    Buprénorphine

    

    Buprenorphine

    

    Buprenorphine

    

    3

    

    fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    4

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    39.2%

    ---

    5

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    39.2%

    ---

    6

    

    1cP-MiPLA

    

    1cP-MIPLA

    39.1%

    ---

    7

    

    5F-PB-22

    

    5f-pb-22

    

    5F-PB-22

    

    5F-PB-22

    

    5F-PB-22

    39.1%

    ---

    8

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    38.9%

    ---

    9

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    38.7%

    ---

    10

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    38.7%

    ---

    11

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    38.6%

    ---

    12

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    38.6%

    ---

    13

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    38.5%

    ---

    14

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.5%

    ---

    15

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    38.4%

    ---

    16

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    38.4%

    ---

    17

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    38.3%

    ---

    18

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    38.3%

    ---

    19

    

    THJ-018

    

    THJ-018

    

    THJ-018

    38.3%

    ---

    20

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    38.3%

    ---

    21

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    38.3%

    ---

    22

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    38.3%

    ---

    23

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    38.3%

    ---

    24

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    38.3%

    ---

    25

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    37.5%

    ---

    26

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    37.2%

    ---

    27

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    36.9%

    ---

    28

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    36.9%

    ---

    29

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    36.7%

    ---

    30

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    36.7%

    ---

  • 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/C13H21NO/c1...

  Enzymes: EC 1.1.1.184

  O-Hydroxylation of monosubstituted benzene

  Product:

  InChI=1S/C13H19NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Product:

  InChI=1S/C13H19NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C13H19NO2/c...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C13H19NO2/c...

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

  Terminal desaturation

  Product:

  InChI=1S/C13H17NO/c1...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C9H8O2...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: tert-Butylamine

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

  Reduction of carbonyl

  Product:

  InChI=1S/C13H21NO/c1...

  Enzymes: EC 1.1.1.184

  O-Hydroxylation of monosubstituted benzene

  Product:

  InChI=1S/C13H19NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Product:

  InChI=1S/C13H19NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C13H19NO2/c...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C13H19NO2/c...

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

  Terminal desaturation

  Product:

  InChI=1S/C13H17NO/c1...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C9H8O2...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: tert-Butylamine

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