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

  

  Methylstenbolone

  Check on wiki

  

  2

  

  HE2100

  Check on drugmap

  

  3

  

  ALFAXALONE

  Check on drugmap

  

  4

  

  Delta1-dihydrotestos...

  Check on drugmap

  49.1%

  ---

  5

  

  (5BETA)-PREGNANE-3,2...

  Check on drugmap

  49.1%

  ---

  6

  

  Org-21465

  Check on drugmap

  49.1%

  ---

  7

  

  Digitoxigenin

  Check on drugmap

  49.1%

  ---

  8

  

  Stanozolol

  Check on pubchem

  49.1%

  ---

  9

  

  tetrahydrodeoxycorti...

  Check on drugmap

  49.1%

  ---

  10

  

  [3H]mibolerone

  Check on drugmap

  49.1%

  ---

  11

  

  Purapuridine

  Check on pubchem

  49.1%

  ---

  12

  

  17β-Hydroxy-17α-meth...

  49.1%

  ---

  13

  

  ISOLONGIFOLOL

  Check on drugmap

  49.1%

  ---

  14

  

  androstenol

  Check on drugmap

  49.1%

  ---

  15

  

  HE-2000

  Check on drugmap

  49.1%

  ---

  16

  

  Methandriol

  49.1%

  ---

  17

  

  HF-0220

  Check on drugmap

  49.1%

  ---

  18

  

  3α-Hydroxy-5α-pregna...

  

  Allopregnanolone

  

  Allopregnanolone

  49.1%

  ---

  19

  

  androstanol

  Check on drugmap

  49.1%

  ---

  20

  

  Desoxymethyltestoste...

  Check on wiki

  49.1%

  ---

  21

  

  3β-Androstanediol

  Check on wiki

  49.1%

  ---

  22

  

  Hombreol

  Check on drugmap

  49.1%

  ---

  23

  

  3α-Hydroxy-5α-andros...

  

  Androsterone

  49.1%

  ---

  24

  

  Dihydrotestosterone

  Check on drugmap

  49.1%

  ---

  25

  

  Drostanolone

  Check on pubchem

  

  Dromostanolone

  Check on drugmap

  49.1%

  ---

  26

  

  Cyclopregnol

  Check on wiki

  49.0%

  ---

  27

  

  Ganaxolone

  Check on drugmap

  49.0%

  ---

  28

  

  Oxandrolone

  

  Oxandrolone

  

  Oxandrolone

  49.0%

  ---

  29

  

  Methasterone

  Check on wiki

  49.0%

  ---

  30

  

  17α-Methyl-2α,3α-epi...

  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

    

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

    

    2

    

    N-Me-3,5-DMA

    

    3

    

    α-Et-α-Me-MDPEA

    

    4

    

    MDDM

    82.8%

    ---

    5

    

    mbdb

    

    METHYL-J

    

    MBDB

    82.7%

    ---

    6

    

    MMTA

    82.7%

    ---

    7

    

    MDMC

    

    EDMA

    82.6%

    ---

    8

    

    3,2,4-DOB

    82.4%

    ---

    9

    

    4C-MMDA-3a

    82.3%

    ---

    10

    

    N-Me-DEPEA

    82.2%

    ---

    11

    

    α-EMTPEA

    

    2-Amino-1-(4-methylt...

    82.1%

    ---

    12

    

    ORTHO-DOF

    82.1%

    ---

    13

    

    3-I-PMA

    82.1%

    ---

    14

    

    4-Methoxy-3,5-dimeth...

    81.9%

    ---

    15

    

    homo-DMA

    81.9%

    ---

    16

    

    α-Et-4-MeO-3-Me-PEA

    81.9%

    ---

    17

    

    1-(7-Methoxy-2H-1,3-...

    81.7%

    ---

    18

    

    MEA

    81.6%

    ---

    19

    

    EMA

    80.9%

    ---

  • 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

    

    N-Me-DME

    

    2

    

    2Me3Ph glycidate

    
  • 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

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    2

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    

    3

    

    25I-NBOH

    

    25i-nboh

    

    25I-NBOH

    

    25I-NBOH

    

    25I-NBOH

    

    4

    

    1cP-LSD

    

    1cp-lsd

    

    1cP-LSD

    

    1cP-LSD

    

    1cP-LSD

    41.0%

    ---

    5

    

    Iso-LSD

    

    LSD

    

    lsd

    

    LSD

    

    l-LSD

    

    d-iso-LSD

    

    l-iso-LSD

    

    Lysergide

    

    LSD

    

    LYSERGIC ACID DIETHY...

    

    LSD

    41.0%

    ---

    6

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    41.0%

    ---

    7

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    40.9%

    ---

    8

    

    bk-ivp

    

    bk-IVP

    40.9%

    ---

    9

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    40.9%

    ---

    10

    

    Zopiclone

    

    eszopiclone

    

    zopiclone

    

    Zopiclone

    

    Eszopiclone

    

    Zopiclone

    

    Eszopiclone

    

    Zopiclone

    

    Eszopiclone

    40.9%

    ---

    11

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    40.8%

    ---

    12

    

    Cinolazepam

    

    cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    40.8%

    ---

    13

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    40.8%

    ---

    14

    

    Codeine

    

    codeine

    

    Codeine

    

    Isocodeine

    

    Codeine

    

    Codéine

    

    Codeine

    

    Codeine

    

    Isocodeine

    40.7%

    ---

    15

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    40.7%

    ---

    16

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    40.6%

    ---

    17

    

    3-meo-pcpr

    

    3-MeO-PCPr

    40.6%

    ---

    18

    

    3-FA

    

    3-fa

    

    3-FA

    

    3-FA

    

    3-Fluoroamphetamine

    40.6%

    ---

    19

    

    Buprenorphine

    

    buprenorphine

    

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

    

    Buprénorphine

    

    Buprenorphine

    

    Buprenorphine

    40.5%

    ---

    20

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    40.4%

    ---

    21

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    40.4%

    ---

    22

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    40.4%

    ---

    23

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    40.3%

    ---

    24

    

    AL-LAD

    

    al-lad

    

    AL-LAD

    

    AL-LAD

    

    AL-LAD

    40.2%

    ---

    25

    

    Mirtazapine

    

    Mirtazapine

    

    Mirtazapine

    

    Mirtazapine

    

    Esmirtazapine

    39.9%

    ---

    26

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    39.8%

    ---

    27

    

    Methylnaphthidate

    

    hdmp-28

    

    HDMP-28

    

    HDMP-28

    39.7%

    ---

    28

    

    LAE-32

    

    N-Ethyllysergamide

    

    LAE-32

    39.7%

    ---

    29

    

    AB-FUBINACA

    

    ab-fubinaca

    

    AB-FUBINACA

    

    AB-FUBINACA

    

    AB-FUBINACA

    39.0%

    ---

    30

    

    Desoxypipradrol

    

    2-dpmp

    

    2-DPMP

    

    2-Diphenylmethylpipe...

    

    Desoxypipradrol

    

    Desoxypipradrol

    38.7%

    ---

  • 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/C12H19NO3/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  InChI=1S/C11H17NO2/c...

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

  O-Dealkylation

  Product:

  InChI=1S/C11H17NO2/c...

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

  Hydroxylation of penultimate aliphatic secondary carbon

  Product:

  InChI=1S/C12H19NO3/c...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C12H19NO3/c...

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

  Terminal desaturation

  Product:

  InChI=1S/C12H17NO2/c...

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

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C12H19NO3/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  InChI=1S/C11H17NO2/c...

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

  O-Dealkylation

  Product:

  InChI=1S/C11H17NO2/c...

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

  Hydroxylation of penultimate aliphatic secondary carbon

  Product:

  InChI=1S/C12H19NO3/c...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C12H19NO3/c...

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

  Terminal desaturation

  Product:

  InChI=1S/C12H17NO2/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4