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

  

  Digitoxigenin

  Check on drugmap

  

  2

  

  DOC

  

  doc

  

  DOC

  

  Deoxycorticosterone

  

  3

  

  CTK1G9578

  Check on drugmap

  

  4

  

  (11-BETA)-11,21-DIHY...

  Check on drugmap

  49.0%

  ---

  5

  

  ZK-91587

  Check on drugmap

  49.0%

  ---

  6

  

  Boldenone

  Check on drugmap

  49.0%

  ---

  7

  

  HF-0220

  Check on drugmap

  49.0%

  ---

  8

  

  Cetadiol

  Check on wiki

  49.0%

  ---

  9

  

  3α-Hydroxy-5α-andros...

  

  Androsterone

  49.0%

  ---

  10

  

  Drostanolone

  Check on pubchem

  

  Dromostanolone

  Check on drugmap

  49.0%

  ---

  11

  

  HE-2000

  Check on drugmap

  49.0%

  ---

  12

  

  3β-Hydroxypregn-5-en...

  

  Pregnenolone

  

  Pregnenolone

  

  Pregnenolone (medica...

  49.0%

  ---

  13

  

  Calusterone

  Check on pubchem

  

  Calusterone

  Check on drugmap

  49.0%

  ---

  14

  

  Progesterone

  Check on pubchem

  

  Progesterone

  Check on drugmap

  

  Progesterone

  Check on wiki

  

  Progesterone (medica...

  Check on wiki

  49.0%

  ---

  15

  

  Androstenedione

  

  Androstenedione

  

  4-ANDROSTENE-3-17-DI...

  49.0%

  ---

  16

  

  Medrysone

  Check on drugmap

  49.0%

  ---

  17

  

  Methandriol

  49.0%

  ---

  18

  

  Dihydrotestosterone

  Check on drugmap

  49.0%

  ---

  19

  

  [3H]mibolerone

  Check on drugmap

  49.0%

  ---

  20

  

  NSC-93358

  Check on drugmap

  49.0%

  ---

  21

  

  Methyltestosterone

  

  Methyltestosterone

  

  Methyltestosterone

  

  Methyltestosterone

  49.0%

  ---

  22

  

  Nandrolone

  Check on pubchem

  

  Nandrolone

  Check on drugmap

  49.0%

  ---

  23

  

  FLUASTERONE

  Check on drugmap

  48.9%

  ---

  24

  

  HE2100

  Check on drugmap

  48.9%

  ---

  25

  

  Delta1-dihydrotestos...

  Check on drugmap

  48.9%

  ---

  26

  

  Prasterone

  Check on drugmap

  

  Prasterone

  Check on drugmap

  

  Dehydroepiandrostero...

  Check on wiki

  

  Prasterone

  Check on wiki

  48.9%

  ---

  27

  

  Drospirenone

  Check on pubchem

  

  Drospirenone

  Check on drugmap

  48.9%

  ---

  28

  

  NPC-01

  Check on drugmap

  48.9%

  ---

  29

  

  17β-Hydroxyandrost-4...

  

  Testosterone

  

  Testosterone

  48.8%

  ---

  30

  

  6α-Chloro-17β-hydrox...

  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

    

    2C-5-TOM

    

    2

    

    2C-G-2

    

    3

    

    DOB

    

    dob

    

    DOB

    

    DOB

    

    Brolamfetamine

    

    2,5-Dimethoxy-4-brom...

    

    4

    

    2C-B-5-hemiFLY

    84.0%

    ---

    5

    

    DMCPA

    

    2,5-Dimethoxy-4-meth...

    84.0%

    ---

    6

    

    2T-MMDA-3a

    84.0%

    ---

    7

    

    2C-2-TOM

    84.0%

    ---

    8

    

    2C-YN

    

    2C-YN

    83.9%

    ---

    9

    

    MDDM

    83.8%

    ---

    10

    

    2C-B

    

    2c-b

    

    2C-B

    

    2-CB

    

    2C-B

    

    2,5-dimethoxy-4-brom...

    

    2C-B

    83.8%

    ---

    11

    

    doet

    

    DOET

    

    1-(4-ethyl-2,5-dimet...

    

    2,5-Dimethoxy-4-ethy...

    83.7%

    ---

    12

    

    2C-DFM

    83.6%

    ---

    13

    

    N-Me-2C-B

    83.6%

    ---

    14

    

    2C-SE

    

    2C-Se

    83.2%

    ---

    15

    

    2C-O-2

    83.2%

    ---

    16

    

    2C-T

    

    2c-t

    

    2C-T

    

    2C-T

    83.0%

    ---

    17

    

    2C-I

    

    2c-i

    

    2C-I

    

    2C-I

    

    2C-I

    82.3%

    ---

    18

    

    2C-VI

    

    2C-V

    81.8%

    ---

    19

    

    2C-E

    

    2c-e

    

    2C-E

    

    2C-E

    

    2C-E

    80.4%

    ---

  • 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

    

    2Me3Ph glycidate

    

    2

    

    BODM

    
  • 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

    

    fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    2

    

    bk-ivp

    

    bk-IVP

    

    3

    

    Codeine

    

    codeine

    

    Codeine

    

    Isocodeine

    

    Codeine

    

    Codéine

    

    Codeine

    

    Codeine

    

    Isocodeine

    

    4

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    40.5%

    ---

    5

    

    methoxyketamine

    

    2-MDCK

    40.5%

    ---

    6

    

    PCP

    

    pcp

    

    PCP

    

    Phencyclidine

    

    PCP

    

    Phencyclidine

    

    Phencyclidine

    40.5%

    ---

    7

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    40.4%

    ---

    8

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    40.4%

    ---

    9

    

    4-fpp

    

    pFPP

    

    Para-Fluorophenylpip...

    40.4%

    ---

    10

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    40.4%

    ---

    11

    

    3-meo-pcpr

    

    3-MeO-PCPr

    40.3%

    ---

    12

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    40.2%

    ---

    13

    

    Buprenorphine

    

    buprenorphine

    

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

    

    Buprénorphine

    

    Buprenorphine

    

    Buprenorphine

    40.2%

    ---

    14

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    40.0%

    ---

    15

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    40.0%

    ---

    16

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    40.0%

    ---

    17

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    40.0%

    ---

    18

    

    AL-LAD

    

    al-lad

    

    AL-LAD

    

    AL-LAD

    

    AL-LAD

    39.9%

    ---

    19

    

    3-FA

    

    3-fa

    

    3-FA

    

    3-FA

    

    3-Fluoroamphetamine

    39.9%

    ---

    20

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    39.8%

    ---

    21

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    39.8%

    ---

    22

    

    Mirtazapine

    

    Mirtazapine

    

    Mirtazapine

    

    Mirtazapine

    

    Esmirtazapine

    39.8%

    ---

    23

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    39.6%

    ---

    24

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    39.3%

    ---

    25

    

    Iso-LSD

    

    LSD

    

    lsd

    

    LSD

    

    l-LSD

    

    d-iso-LSD

    

    l-iso-LSD

    

    Lysergide

    

    LSD

    

    LYSERGIC ACID DIETHY...

    

    LSD

    39.0%

    ---

    26

    

    LAE-32

    

    N-Ethyllysergamide

    

    LAE-32

    38.9%

    ---

    27

    

    Cinolazepam

    

    cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    38.9%

    ---

    28

    

    AB-FUBINACA

    

    ab-fubinaca

    

    AB-FUBINACA

    

    AB-FUBINACA

    

    AB-FUBINACA

    38.7%

    ---

    29

    

    Methylnaphthidate

    

    hdmp-28

    

    HDMP-28

    

    HDMP-28

    38.5%

    ---

    30

    

    Desoxypipradrol

    

    2-dpmp

    

    2-DPMP

    

    2-Diphenylmethylpipe...

    

    Desoxypipradrol

    

    Desoxypipradrol

    37.8%

    ---

  • 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

  N-Acetylation of aralkylamine

  Product:

  InChI=1S/C14H20FNO3/...

  Enzymes: EC 2.3.1.87

  GSH-conjugation of organohalide

  Product:

  InChI=1S/C22H34N4O8S...

  Enzymes: EC 2.5.1.18

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C12H18FNO3/...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C12H18FNO3/...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  InChI=1S/C11H16FNO2/...

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

  O-Dealkylation

  Product:

  InChI=1S/C11H16FNO2/...

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

  Hydroxylation of carbon adjacent to halogen

  Product:

  InChI=1S/C12H18FNO3/...

  Enzymes: CYP2E1
  Reactions that metabolism produce from this molecule

  N-Acetylation of aralkylamine

  Product:

  InChI=1S/C14H20FNO3/...

  Enzymes: EC 2.3.1.87

  GSH-conjugation of organohalide

  Product:

  InChI=1S/C22H34N4O8S...

  Enzymes: EC 2.5.1.18

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C12H18FNO3/...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C12H18FNO3/...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  InChI=1S/C11H16FNO2/...

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

  O-Dealkylation

  Product:

  InChI=1S/C11H16FNO2/...

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

  Hydroxylation of carbon adjacent to halogen

  Product:

  InChI=1S/C12H18FNO3/...

  Enzymes: CYP2E1