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

  

  Lead chromate

  Check on pubchem

  

  2

  

  vanadium (V) oxide

  Check on pubchem

  

  3

  

  Vanadium pentoxide

  Check on pubchem

  

  4

  

  Uranium, radioactive

  Check on pubchem

  49.3%

  ---

  5

  

  Germanium(IV)oxide

  Check on pubchem

  49.3%

  ---

  6

  

  Plumbic oxide

  Check on pubchem

  49.3%

  ---

  7

  

  Mercury(I) oxide

  Check on pubchem

  49.3%

  ---

  8

  

  Copper (I) oxide

  Check on pubchem

  49.3%

  ---

  9

  

  Molybdenum disulfide

  Check on pubchem

  49.3%

  ---

  10

  

  Lead oxide (Pb3O4)

  Check on pubchem

  49.3%

  ---

  11

  

  Diboron

  Check on pubchem

  49.3%

  ---

  12

  

  Chromium chromate (H...

  Check on pubchem

  49.3%

  ---

  13

  

  Titanium oxide

  Check on pubchem

  49.3%

  ---

  14

  

  Titanium Dioxide

  Check on pubchem

  49.3%

  ---

  15

  

  Oxygen(2-); thorium(...

  Check on pubchem

  49.3%

  ---

  16

  

  Thorium dioxide

  Check on pubchem

  49.3%

  ---

  17

  

  Tin(IV)oxide

  Check on pubchem

  49.3%

  ---

  18

  

  Lead tungstate

  Check on pubchem

  49.3%

  ---

  19

  

  Tin(IV) oxide

  Check on pubchem

  49.3%

  ---

  20

  

  Lead dioxide

  Check on pubchem

  49.3%

  ---

  21

  

  Thallium selenide (T...

  Check on pubchem

  49.3%

  ---

  22

  

  decavanadate

  Check on drugmap

  49.3%

  ---

  23

  

  Barium chromate

  Check on pubchem

  49.3%

  ---

  24

  

  Barium permanganate

  Check on pubchem

  49.3%

  ---

  25

  

  Copper Arsenate, Chr...

  Check on pubchem

  49.3%

  ---

  26

  

  Montmorillonite

  Check on pubchem

  49.3%

  ---

  27

  

  Bentoquatam

  Check on pubchem

  49.3%

  ---

  28

  

  Dimagnesium trisilic...

  Check on pubchem

  49.3%

  ---

  29

  

  Ethyltrimethyllead

  Check on pubchem

  49.3%

  ---

  30

  

  Dimethyl germanium s...

  Check on pubchem

  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

    

    Isophenidine

    

    NPDPA

    

    2

    

    5-TASB

    

    3

    

    Trimeperidine

    

    Trimeperidine

    

    4

    

    d2pm

    

    D2PM

    

    Diphenylprolinol

    84.4%

    ---

    5

    

    2-Fluoro-2-Oxo-PCE

    84.4%

    ---

    6

    

    O-Desmethyltramadol

    

    o-desmethyltramadol

    

    O-Desmethyltramadol

    

    O-Desméthyltramadol

    

    O-DESMETHYL TRAMADOL

    

    Desmetramadol

    84.4%

    ---

    7

    

    α-D2PV

    84.4%

    ---

    8

    

    Phenyltoloxamine

    

    Phenyltoloxamine

    

    Phenyltoloxamine

    84.3%

    ---

    9

    

    Profadol

    84.3%

    ---

    10

    

    Ergoline

    

    Ergoline

    84.2%

    ---

    11

    

    Doliracetam

    

    Doliracetam

    84.2%

    ---

    12

    

    3-HO-PCE

    

    3-ho-pce

    

    3-HO-PCE

    

    3-HO-PCE

    84.1%

    ---

    13

    

    Pipradrol

    

    Pipradrol

    

    Pipradrol

    84.1%

    ---

    14

    

    atomoxetine

    

    Atomoxetine

    

    Atomoxetine

    

    Atomoxetine

    

    Atomoxetine

    84.0%

    ---

    15

    

    Nisoxetine

    

    [3H]nisoxetine

    

    Nisoxetine

    84.0%

    ---

    16

    

    4-Flmodafinil

    83.8%

    ---

    17

    

    β-Ph-MA

    

    Beta-Phenylmethamphe...

    83.6%

    ---

    18

    

    Isopropylphenidate

    

    isopropylphenidate

    

    IPH

    

    Isopropylphénidate

    

    Isopropylphenidate

    83.6%

    ---

    19

    

    cyclizine

    

    Cyclizine

    

    Cyclizine

    

    Cyclizine

    

    Cyclizine

    81.4%

    ---

  • 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

    

    Safrole

    

    Safrole

    

    2

    

    α-Isosafrole

    

    β-Isosafrole

    

    Isosafrole

    

    3

    

    2Me3Ph glycidate

    

    4

    

    β-HO-2-M-5-MeA

    88.6%

    ---

    5

    

    Pargyline

    

    Pargyline

    

    Pargyline

    88.5%

    ---

    6

    

    BODM

    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

    

    isophenmetrazine

    

    Iso-phenmetrazine

    

    2

    

    4f-neb

    

    4F-NEB

    

    3

    

    crl-40-941

    

    CRL-40,941

    

    CRL-40,941

    

    4

    

    zolazepam

    

    Zolazepam

    20.0%

    ---

    5

    

    4-mta

    

    4-MTA

    

    (S)-2-amino-1-(4-met...

    

    4-Methylthioamphetam...

    20.0%

    ---

    6

    

    methedrone

    

    Methedrone

    

    Methedrone

    20.0%

    ---

    7

    

    2-mppp

    

    2-MPPP

    

    2-Methyl-1-phenyl-2-...

    20.0%

    ---

    8

    

    8-Chlorotheophylline

    

    NSC-6113

    

    8-Chlorotheophylline

    20.0%

    ---

    9

    

    4-cma

    

    4-CMA

    

    Para-Chloromethamphe...

    20.0%

    ---

    10

    

    Fluclotizolam

    

    fluclotizolam

    

    Fluclotizolam

    

    Fluclotizolam

    20.0%

    ---

    11

    

    Clonazepam

    

    clonazepam

    

    Clonazepam

    

    Clonazepam

    

    Clonazépam

    

    Clonazepam

    

    Clonazepam

    20.0%

    ---

    12

    

    amfecloral

    

    Amfecloral

    

    Amfecloral

    20.0%

    ---

    13

    

    Nifoxipam

    

    nifoxipam

    

    Nifoxipam

    

    Nifoxipam

    

    Nifoxipam

    20.0%

    ---

    14

    

    Mebroqualone

    

    mebroqualone

    

    Mebroqualone

    

    Mebroqualone

    20.0%

    ---

    15

    

    Phenethylamine (comp...

    

    phenethylamine

    

    PEA

    

    Phenethylamine

    

    Phenethylamine

    

    Phenethylamine

    20.0%

    ---

    16

    

    5-it

    

    5-API

    

    5-IT

    20.0%

    ---

    17

    

    4-methylmethylphenid...

    

    4-Me-MPH

    

    4-Methylmethylphenid...

    20.0%

    ---

    18

    

    O-Desmethyltramadol

    

    o-desmethyltramadol

    

    O-Desmethyltramadol

    

    O-Desméthyltramadol

    

    O-DESMETHYL TRAMADOL

    

    Desmetramadol

    20.0%

    ---

    19

    

    Sertraline

    

    sertraline

    

    Sertraline

    

    Sertraline

    

    Sertraline

    

    Sertraline

    20.0%

    ---

    20

    

    4-fpm

    

    4-FPM

    20.0%

    ---

    21

    

    2-mec

    

    2-MEC

    20.0%

    ---

    22

    

    Lisdexamfetamine

    

    2,6-Diamino-N-(1-phe...

    

    Lisdexamfetamine

    

    Lisdexamfetamine

    

    Lisdexamfetamine

    

    Lisdexamfetamine

    20.0%

    ---

    23

    

    Adrafinil

    

    adrafinil

    

    Adrafinil

    

    Adrafinil

    

    Adrafinil

    20.0%

    ---

    24

    

    Diazepam

    

    diazepam

    

    Diazepam

    

    Diazepam

    

    Diazépam

    

    Diazepam

    

    Diazepam

    20.0%

    ---

    25

    

    Armodafinil

    

    Modafinil

    

    modafinil

    

    armodafinil

    

    Modafinil

    

    Armodafinil

    

    Modafinil

    

    Armodafinil

    

    Modafinil

    

    Armodafinil

    

    Armodafinil

    

    Modafinil

    20.0%

    ---

    26

    

    Kava

    

    kava

    20.0%

    ---

    27

    

    2C-T-7

    

    2c-t-7

    

    2C-T-7

    

    2,5-Dimethoxy-4-prop...

    

    2C-T-7

    

    2C-T-7

    20.0%

    ---

    28

    

    Proscaline

    

    proscaline

    

    Proscaline

    

    Proscaline

    

    Proscaline

    20.0%

    ---

    29

    

    Aniracetam

    

    aniracetam

    

    Aniracetam

    

    Aniracétam

    

    Aniracetam

    

    Aniracetam

    20.0%

    ---

    30

    

    3C-E

    

    3c-e

    

    3C-E

    

    3C-E

    

    3C-E

    20.0%

    ---

  • 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

  O-Hydroxylation of monosubstituted benzene

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2
  Reactions that metabolism produce from this molecule

  O-Hydroxylation of monosubstituted benzene

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C17H19NO2/c...

  Enzymes: CYP1A2