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

  

  DCPIB

  Check on drugmap

  

  2

  

  Δ3-THC

  Check on isomerdesign

  

  Delta-3-Tetrahydroca...

  Check on wiki

  

  3

  

  9-Nor-9β-hydroxyhexa...

  

  9-Nor-9β-hydroxyhexa...

  

  4

  

  Δ2-THC

  

  Delta-10-Tetrahydroc...

  49.1%

  ---

  5

  

  Δ8-THC

  

  DELTA 8-TETRAHYDROCA...

  

  Delta-8-Tetrahydroca...

  49.1%

  ---

  6

  

  Nabilone

  

  Nabilone

  

  Nabilone

  49.1%

  ---

  7

  

  THCA

  

  Tetrahydrocannabinol...

  49.1%

  ---

  8

  

  11-Hydroxy-Δ9-THC

  

  11-Hydroxy-THC

  49.1%

  ---

  9

  

  Alnespirone

  Check on wiki

  49.1%

  ---

  10

  

  Alnespirone

  

  ALNESPIRONE

  49.1%

  ---

  11

  

  AMG-36

  

  AMG-36

  49.1%

  ---

  12

  

  Cannabis

  

  cannabis

  

  Cannabisol

  49.1%

  ---

  13

  

  n-Hexyl-Δ3-THC

  

  Parahexyl

  49.1%

  ---

  14

  

  Δ9-THC-COOH

  

  11-Nor-9-carboxy-THC

  49.1%

  ---

  15

  

  GNF-PF-5188

  Check on drugmap

  49.1%

  ---

  16

  

  O-2694

  

  O-2694

  49.1%

  ---

  17

  

  11-Hydroxyhexahydroc...

  Check on wiki

  49.1%

  ---

  18

  

  marinol

  

  THC

  

  cis-Δ9-THC

  

  inverse-Δ9-THC

  

  Dronabinol

  

  Cannabis

  

  Marinol

  

  Tetrahydrocannabinol

  

  Cis-THC

  49.0%

  ---

  19

  

  Hexahydrocannabinol

  

  Hexahydrocannabinol

  49.0%

  ---

  20

  

  AM-855

  

  AM-855

  49.0%

  ---

  21

  

  O-2372

  

  O-2372

  49.0%

  ---

  22

  

  C6-Δ9-THC

  Check on isomerdesign

  

  Tetrahydrocannabihex...

  Check on wiki

  49.0%

  ---

  23

  

  Δ9-THC succinate

  Check on isomerdesign

  

  THC hemisuccinate

  Check on wiki

  49.0%

  ---

  24

  

  THC-O

  

  Δ9-THC acetate

  

  THC-O-acetate

  49.0%

  ---

  25

  

  JWH-138

  Check on wiki

  49.0%

  ---

  26

  

  Hexahydrocannabinol ...

  49.0%

  ---

  27

  

  Δ9-THCP

  

  Tetrahydrocannabipho...

  49.0%

  ---

  28

  

  Nabazenil

  

  Nabazenil

  49.0%

  ---

  29

  

  O-1057

  

  O-1057

  48.9%

  ---

  30

  

  SP-111

  Check on isomerdesign

  

  THC morpholinylbutyr...

  Check on wiki

  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

    

    6-Chloro-MDMA

    

    6-Chloro-MDMA

    

    2

    

    AET

    

    Α-Ethyltryptamine

    

    3

    

    TeMeA

    

    4

    

    5-EAPDB

    83.6%

    ---

    5

    

    Naphthylmetrazine

    83.6%

    ---

    6

    

    PCE

    

    pce

    

    Eticyclidine

    

    Eticyclidine

    

    PCE

    

    Eticyclidine

    83.6%

    ---

    7

    

    5-MBPB

    

    5-MBPB

    83.6%

    ---

    8

    

    IDA

    83.3%

    ---

    9

    

    6-eapb

    

    6-EAPB

    83.3%

    ---

    10

    

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

    83.2%

    ---

    11

    

    IDA

    83.1%

    ---

    12

    

    pTFMPP

    

    1-(4-(Trifluoromethy...

    82.8%

    ---

    13

    

    6-EAPDB

    82.8%

    ---

    14

    

    2-MABB

    82.7%

    ---

    15

    

    p-Cl-phenylpiracetam

    82.6%

    ---

    16

    

    Fenfluramine

    

    Fenfluramine

    

    Dexfenfluramine

    

    Fenfluramine

    

    Dexfenfluramine

    

    Fenfluramine

    

    Levofenfluramine

    82.5%

    ---

    17

    

    methamnetamine

    

    Methamnetamine

    

    Methamnetamine

    82.4%

    ---

    18

    

    F-2

    

    F-2 (drug)

    81.5%

    ---

    19

    

    6-APT

    

    6-APT

    77.8%

    ---

  • 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

    

    Safrole

    

    Safrole

    

    2

    

    α-Isosafrole

    

    β-Isosafrole

    

    Isosafrole

    

    3

    

    F2-MDA

    

    DiFMDA

    

    4

    

    2Me3Ph glycidate

    88.6%

    ---

    5

    

    2-Bromosafrole

    88.6%

    ---

    6

    

    Deterenol

    

    Deterenol

    88.5%

    ---

    7

    

    2-ADN

    

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

    88.5%

    ---

    8

    

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

    88.5%

    ---

    9

    

    β-HO-2-M-5-MeA

    88.5%

    ---

    10

    

    BO3ME

    88.5%

    ---

    11

    

    3′-F-4-MAR

    88.5%

    ---

    12

    

    Pargyline

    

    Pargyline

    

    Pargyline

    88.5%

    ---

    13

    

    N-Me-DME

    88.5%

    ---

    14

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    88.4%

    ---

    15

    

    β,3,4-TMPEA

    88.3%

    ---

    16

    

    4F-MAR

    

    4'-Fluoro-4-methylam...

    88.1%

    ---

    17

    

    2,3-HMeMMPEA

    88.1%

    ---

  • 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

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    

    2

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    

    3

    

    Iso-LSD

    

    LSD

    

    lsd

    

    LSD

    

    l-LSD

    

    d-iso-LSD

    

    l-iso-LSD

    

    Lysergide

    

    LSD

    

    LYSERGIC ACID DIETHY...

    

    LSD

    

    4

    

    Buprenorphine

    

    buprenorphine

    

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

    

    Buprénorphine

    

    Buprenorphine

    

    Buprenorphine

    39.0%

    ---

    5

    

    3-FA

    

    3-fa

    

    3-FA

    

    3-FA

    

    3-Fluoroamphetamine

    38.9%

    ---

    6

    

    AB-FUBINACA

    

    ab-fubinaca

    

    AB-FUBINACA

    

    AB-FUBINACA

    

    AB-FUBINACA

    38.9%

    ---

    7

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    38.7%

    ---

    8

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    38.7%

    ---

    9

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    38.7%

    ---

    10

    

    Cinolazepam

    

    cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    38.6%

    ---

    11

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    38.5%

    ---

    12

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    38.4%

    ---

    13

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    38.3%

    ---

    14

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    38.3%

    ---

    15

    

    THJ-018

    

    THJ-018

    

    THJ-018

    38.3%

    ---

    16

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    38.3%

    ---

    17

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    38.3%

    ---

    18

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    38.3%

    ---

    19

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    38.3%

    ---

    20

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    38.0%

    ---

    21

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.0%

    ---

    22

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    37.9%

    ---

    23

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    37.8%

    ---

    24

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    37.4%

    ---

    25

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    37.2%

    ---

    26

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    37.2%

    ---

    27

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    37.1%

    ---

    28

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    36.9%

    ---

    29

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    36.9%

    ---

    30

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    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

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C13H19NO/c1...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C13H19NO/c1...

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

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C13H19NO/c1...

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

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C13H19NO/c1...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C13H19NO/c1...

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

  Terminal desaturation

  Product:

  InChI=1S/C13H17N/c1-...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C12H14...

  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/C12H17...

  Metabolite: InChI=1S/C12H17...

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

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C13H19NO/c1...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C13H19NO/c1...

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

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C13H19NO/c1...

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

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C13H19NO/c1...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C13H19NO/c1...

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

  Terminal desaturation

  Product:

  InChI=1S/C13H17N/c1-...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C12H14...

  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/C12H17...

  Metabolite: InChI=1S/C12H17...

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