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

  

  Bismuth acetate

  Check on pubchem

  

  2

  

  Oxaliplatin

  Check on drugmap

  

  3

  

  Pyruvic acid

  Check on drugmap

  

  4

  

  Acetic acid, sodium ...

  Check on pubchem

  49.5%

  ---

  5

  

  leualacin

  Check on drugmap

  49.5%

  ---

  6

  

  Acetamide

  Check on pubchem

  49.5%

  ---

  7

  

  Tributyltin methacry...

  Check on pubchem

  49.5%

  ---

  8

  

  2,3-Pentanedione

  Check on pubchem

  49.5%

  ---

  9

  

  Cadmium acetate

  Check on pubchem

  49.5%

  ---

  10

  

  Nickel acetate

  Check on pubchem

  49.5%

  ---

  11

  

  Mercury(II) acetate

  Check on pubchem

  49.5%

  ---

  12

  

  Cobalt(II) acetate

  Check on pubchem

  49.5%

  ---

  13

  

  Cupric acetate

  Check on pubchem

  49.5%

  ---

  14

  

  Manganese(II) acetat...

  Check on pubchem

  49.5%

  ---

  15

  

  Lead acetate

  Check on pubchem

  

  Lead acetate

  Check on drugmap

  49.5%

  ---

  16

  

  Acetone

  Check on pubchem

  

  HSDB-41

  Check on drugmap

  49.5%

  ---

  17

  

  DB-053072

  Check on drugmap

  49.5%

  ---

  18

  

  Mercaptomerin

  Check on pubchem

  

  Diucardyn

  Check on pubchem

  49.5%

  ---

  19

  

  Phenylmercuric aceta...

  Check on pubchem

  

  Acetoxy phenylmercur...

  Check on pubchem

  49.5%

  ---

  20

  

  2,3-Butanedione

  Check on pubchem

  49.5%

  ---

  21

  

  Chlormerodrin

  Check on drugmap

  49.5%

  ---

  22

  

  Thallium acetate

  Check on pubchem

  49.4%

  ---

  23

  

  3-Acetyl-6-methyl-2H...

  Check on pubchem

  49.4%

  ---

  24

  

  Acetyl bromide

  Check on pubchem

  49.4%

  ---

  25

  

  Oxygen(2-);uranium;d...

  Check on pubchem

  49.4%

  ---

  26

  

  Dibutyltin diacetate

  Check on pubchem

  49.4%

  ---

  27

  

  CID 13565752

  Check on pubchem

  

  Methoxyethylmercuric...

  Check on pubchem

  49.4%

  ---

  28

  

  Uranyl acetate

  Check on pubchem

  49.4%

  ---

  29

  

  Acetyl chloride

  Check on pubchem

  49.3%

  ---

  30

  

  Bis(acetylacetonato)...

  Check on pubchem

  46.0%

  ---

• 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

    

    Clortermine

    

    Clortermine

    

    Clortermine

    

    2

    

    Trifluoromethylamino...

    

    Trifluoromethylamino...

    

    3

    

    Dupracetam

    

    Dupracetam

    

    4

    

    2,4,6-BMM

    85.3%

    ---

    5

    

    Acoramone

    85.3%

    ---

    6

    

    TMA

    

    TMA

    85.3%

    ---

    7

    

    MDDM

    85.2%

    ---

    8

    

    Thujone

    

    Thujone

    85.2%

    ---

    9

    

    1-(5,6-Dimethoxy-2H-...

    85.2%

    ---

    10

    

    3-Me-2,4-DOM

    85.2%

    ---

    11

    

    Apiole

    85.1%

    ---

    12

    

    Manifaxine

    

    Manifaxine

    

    Manifaxine

    85.1%

    ---

    13

    

    Modafinil sulfone

    85.1%

    ---

    14

    

    propofol

    

    Propofol

    

    Propofol

    

    Propofol

    85.0%

    ---

    15

    

    Carisoprodol

    

    carisoprodol

    

    Carisoprodol

    

    Carisoprodol

    

    Carisoprodol

    

    Carisoprodol

    

    Carisoprodol

    85.0%

    ---

    16

    

    4-Me-2,6-MEA

    84.9%

    ---

    17

    

    IDRA-21

    

    IDRA-21

    

    IDRA-21

    84.8%

    ---

    18

    

    2C-H NS

    84.7%

    ---

    19

    

    Caldaret

    84.6%

    ---

  • 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

    

    25C-NBOH

    

    25c-nboh

    

    25C-NBOH

    

    25C-NBOH

    

    25C-NBOH

    

    2

    

    focalin

    

    Dexmethylphenidate h...

    

    3

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    

    4

    

    Alprazolam

    

    alprazolam

    

    Alprazolam

    

    Alprazolam

    

    Alprazolam

    

    Alprazolam

    

    Alprazolam

    35.5%

    ---

    5

    

    don

    

    DON

    

    2,5-Dimethoxy-4-nitr...

    35.4%

    ---

    6

    

    4-fpp

    

    pFPP

    

    Para-Fluorophenylpip...

    35.3%

    ---

    7

    

    Tapentadol

    

    tapentadol

    

    Tapentadol

    

    Tapentadol

    

    Tapentadol

    

    Tapentadol

    35.0%

    ---

    8

    

    25I-NBOH

    

    25i-nboh

    

    25I-NBOH

    

    25I-NBOH

    

    25I-NBOH

    35.0%

    ---

    9

    

    fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    34.8%

    ---

    10

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    34.0%

    ---

    11

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    33.8%

    ---

    12

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    33.4%

    ---

    13

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    33.3%

    ---

    14

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    33.3%

    ---

    15

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    33.3%

    ---

    16

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    33.3%

    ---

    17

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    33.3%

    ---

    18

    

    THJ-018

    

    THJ-018

    

    THJ-018

    33.3%

    ---

    19

    

    3-FA

    

    3-fa

    

    3-FA

    

    3-FA

    

    3-Fluoroamphetamine

    33.2%

    ---

    20

    

    5-mapdb

    

    5-MAPDB

    

    5-MAPDB

    33.0%

    ---

    21

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    32.7%

    ---

    22

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    32.6%

    ---

    23

    

    norflurazepam

    

    Norflurazepam

    

    N-Desalkylflurazepam

    32.6%

    ---

    24

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    32.0%

    ---

    25

    

    bk-ivp

    

    bk-IVP

    31.4%

    ---

    26

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    31.1%

    ---

    27

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    30.7%

    ---

    28

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    30.7%

    ---

    29

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    30.2%

    ---

    30

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    27.8%

    ---

  • 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

  Dephosphorylation of phosphate monoester

  Product:

  Metabolite: InChI=1S/C13H20...

  Enzymes: EC 3.1.3.1, EC 3.1.3.2

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C13H21O6P/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Product:

  InChI=1S/C13H21O6P/c...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C13H21O6P/c...

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

  Terminal desaturation

  Product:

  InChI=1S/C13H19O5P/c...

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

  Dephosphorylation of phosphate monoester

  Product:

  Metabolite: InChI=1S/C13H20...

  Enzymes: EC 3.1.3.1, EC 3.1.3.2

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C13H21O6P/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Product:

  InChI=1S/C13H21O6P/c...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C13H21O6P/c...

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

  Terminal desaturation

  Product:

  InChI=1S/C13H19O5P/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4