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′-Hydroxy-CPT

  

  2

  

  RTI-114

  

  3

  

  Salicylmethylecgonin...

  

  Salicylmethylecgonin...

  

  4

  

  Dolasetronum

  Check on pubchem

  

  (3R)-10-oxo-8-azatri...

  Check on pubchem

  

  1H-Indole-3-carboxyl...

  Check on pubchem

  

  Dolasetron

  Check on drugmap

  

  Dolasetron

  Check on wiki

  49.1%

  ---

  5

  

  DAU-6285

  Check on drugmap

  49.1%

  ---

  6

  

  SDZ-ICM-567

  Check on drugmap

  49.1%

  ---

  7

  

  RTI-193

  49.1%

  ---

  8

  

  MDL-74156

  Check on drugmap

  49.1%

  ---

  9

  

  Fluorococaine

  

  4′-Fluorococaine

  49.1%

  ---

  10

  

  WF-25

  49.1%

  ---

  11

  

  Datumetine

  Check on wiki

  49.1%

  ---

  12

  

  Etybenzatropine

  Check on wiki

  49.1%

  ---

  13

  

  Benzatropine

  

  Benztropine

  

  Benzatropine

  

  Benzatropine

  49.1%

  ---

  14

  

  Cocaine

  

  cocaine

  

  Cocaine

  

  Pseudococaine

  

  Allococaine

  

  Pseudoallococaine

  

  Cocaine

  

  Cocaïne

  

  Cocaine

  

  Cocaine

  49.1%

  ---

  15

  

  scopolamine

  

  Scopolamine

  

  Hyoscine

  

  Scopolamine

  

  Scopolamine

  49.1%

  ---

  16

  

  Troparil

  

  troparil

  

  Troparil

  

  2α-Carbomethoxy-3β-p...

  

  WIN-35065

  

  Troparil

  49.1%

  ---

  17

  

  AMINOBENZTROPINE

  Check on drugmap

  49.1%

  ---

  18

  

  COCAINE.HCL

  Check on drugmap

  49.1%

  ---

  19

  

  3alpha-(1'-Methyl-2'...

  Check on drugmap

  49.1%

  ---

  20

  

  Tropisetron

  Check on drugmap

  

  Tropisetron

  Check on drugmap

  

  Tropisetron

  Check on wiki

  49.1%

  ---

  21

  

  Belladonnine

  Check on wiki

  49.1%

  ---

  22

  

  Benzoylecgonine

  

  Benzoylecgonine

  49.1%

  ---

  23

  

  Fluorotropacocaine

  

  3-(p-Fluorobenzoylox...

  49.0%

  ---

  24

  

  2-Fluorotropocaine

  49.0%

  ---

  25

  

  SM 21

  Check on drugmap

  49.0%

  ---

  26

  

  Tropacocaine

  49.0%

  ---

  27

  

  Anisodamine

  Check on drugmap

  

  Anisodamine

  Check on wiki

  48.8%

  ---

  28

  

  Homatropine

  Check on wiki

  48.7%

  ---

  29

  

  Littorine

  Check on wiki

  48.7%

  ---

  30

  

  Hyoscyamine

  

  Atropine

  

  L-Hyoscyamine

  

  Atropine

  

  (+)-Hyoscyamine

  

  Atropine

  

  Atropine

  

  Hyoscyamine

  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

    

    DOM-25DIETO

    

    2

    

    BMDP

    

    Benzylone

    

    3

    

    2C-Ph

    

    4

    

    3C-DFE

    84.7%

    ---

    5

    

    Doliracetam

    

    Doliracetam

    84.7%

    ---

    6

    

    meta-Ketamine

    84.6%

    ---

    7

    

    TRIS

    

    Trisescaline

    84.6%

    ---

    8

    

    DMXE

    

    Deoxymethoxetamine

    84.6%

    ---

    9

    

    3,5-Cl-4-MA

    84.5%

    ---

    10

    

    db-mdbp

    

    DF-MDBP

    84.5%

    ---

    11

    

    DEONE

    84.5%

    ---

    12

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    84.5%

    ---

    13

    

    UWA-001

    

    UWA-001

    84.4%

    ---

    14

    

    Prolintane

    

    prolintane

    

    Prolintane

    

    Prolintane

    

    Prolintane

    84.4%

    ---

    15

    

    MIPM

    84.2%

    ---

    16

    

    2C-T-21

    

    2c-t-21

    

    2C-T-21

    

    2C-T-21

    84.2%

    ---

    17

    

    aleph

    

    ALEPH

    

    Aleph (psychedelic)

    83.9%

    ---

    18

    

    2C-IB

    83.6%

    ---

    19

    

    4,5,2-2C-T-7

    83.4%

    ---

  • 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

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    

    2

    

    2-Bromosafrole

    

    3

    

    3,5-DMA

    

    4

    

    4-TIM

    88.6%

    ---

    5

    

    N,N-Me-HME

    88.6%

    ---

    6

    

    2C-D

    

    2c-d

    

    2C-D

    

    2C-D

    

    2C-D

    88.6%

    ---

    7

    

    Pargyline

    

    Pargyline

    

    Pargyline

    88.6%

    ---

    8

    

    4-TM

    88.6%

    ---

    9

    

    2-ADN

    

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

    88.6%

    ---

    10

    

    β-HO,Me-2,5-DMPEA

    88.6%

    ---

    11

    

    N-Methylmetanephrine

    88.6%

    ---

    12

    

    DESMETHYL-M

    88.5%

    ---

    13

    

    N-Me-DME

    88.5%

    ---

    14

    

    2Me3Ph glycidate

    88.5%

    ---

    15

    

    1-(2,6-Dimethoxyphen...

    88.5%

    ---

    16

    

    Tryptophol

    88.5%

    ---

    17

    

    BODM

    88.5%

    ---

    18

    

    2,3-HMeMMPEA

    88.4%

    ---

    19

    

    BO3MM

    88.4%

    ---

    20

    

    β,3,4-TMPEA

    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

    

    3-meo-pcpr

    

    3-MeO-PCPr

    

    2

    

    AL-LAD

    

    al-lad

    

    AL-LAD

    

    AL-LAD

    

    AL-LAD

    

    3

    

    3-FA

    

    3-fa

    

    3-FA

    

    3-FA

    

    3-Fluoroamphetamine

    

    4

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    38.8%

    ---

    5

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    38.7%

    ---

    6

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    38.7%

    ---

    7

    

    bzp

    

    BZP

    

    Benzylpiperazine

    38.6%

    ---

    8

    

    MiPLA

    

    MIPLA

    

    Methylisopropyllyser...

    38.6%

    ---

    9

    

    LSZ

    

    lsz

    

    LA-RR-Az

    

    LA-cis-AZ

    

    LSZ

    

    LSZ

    

    Lysergic acid 2,4-di...

    38.5%

    ---

    10

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    38.5%

    ---

    11

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    38.4%

    ---

    12

    

    Buprenorphine

    

    buprenorphine

    

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

    

    Buprénorphine

    

    Buprenorphine

    

    Buprenorphine

    38.4%

    ---

    13

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    38.3%

    ---

    14

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    38.3%

    ---

    15

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    38.3%

    ---

    16

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    38.3%

    ---

    17

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    38.3%

    ---

    18

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    38.3%

    ---

    19

    

    THJ-018

    

    THJ-018

    

    THJ-018

    38.3%

    ---

    20

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    38.1%

    ---

    21

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.1%

    ---

    22

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    37.2%

    ---

    23

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    37.2%

    ---

    24

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    37.2%

    ---

    25

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    37.1%

    ---

    26

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    37.0%

    ---

    27

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    36.9%

    ---

    28

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    36.9%

    ---

    29

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    36.8%

    ---

    30

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    36.2%

    ---

  • 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

  N-Acetylation of aralkylamine

  Product:

  InChI=1S/C14H18F3NO3...

  Enzymes: EC 2.3.1.87

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C12H16F3NO3...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C12H16F3NO3...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  InChI=1S/C11H14F3NO2...

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

  O-Dealkylation

  Product:

  InChI=1S/C11H14F3NO2...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4
  Reactions that metabolism produce from this molecule

  N-Acetylation of aralkylamine

  Product:

  InChI=1S/C14H18F3NO3...

  Enzymes: EC 2.3.1.87

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C12H16F3NO3...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C12H16F3NO3...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  InChI=1S/C11H14F3NO2...

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

  O-Dealkylation

  Product:

  InChI=1S/C11H14F3NO2...

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