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

  

  Metodesnitazene

  

  Metodesnitazene

  

  2

  

  (amino) Etonitazene

  

  3

  

  tert-Butylnitazene

  

  4

  

  Etazene

  

  etodesnitazene

  

  Etodesnitazene

  

  Etodesnitazene

  48.9%

  ---

  5

  

  α-Methyl-metonitazen...

  48.9%

  ---

  6

  

  N-Desethyl-etonitaze...

  48.8%

  ---

  7

  

  (N,N-dimethyl) Etoni...

  48.8%

  ---

  8

  

  Methylthionitazene

  48.8%

  ---

  9

  

  Dimetonitazene

  48.8%

  ---

  10

  

  Bronitazene

  48.8%

  ---

  11

  

  Flunitazene

  48.7%

  ---

  12

  

  Ethylthionitazene

  48.7%

  ---

  13

  

  Isotonitazene

  

  Isotonitazene

  48.7%

  ---

  14

  

  O-Desmethyl-etonitaz...

  48.7%

  ---

  15

  

  clonitazene

  

  Clonitazene

  

  Clonitazene

  48.7%

  ---

  16

  

  sec-Butonitazene

  48.7%

  ---

  17

  

  iso-Butonitazene

  48.7%

  ---

  18

  

  Acetoxynitazene

  48.7%

  ---

  19

  

  Nitazene

  48.7%

  ---

  20

  

  Methylnitazene

  48.6%

  ---

  21

  

  Etoetonitazene

  48.6%

  ---

  22

  

  Butonitazene

  

  Butonitazine

  48.5%

  ---

  23

  

  meta-Metonitazene

  48.5%

  ---

  24

  

  Propylnitazene

  48.5%

  ---

  25

  

  Metonitazene

  

  Metonitazene

  48.5%

  ---

  26

  

  (phenethyl) Metonita...

  48.5%

  ---

  27

  

  Ethylnitazene

  48.5%

  ---

  28

  

  Propoxynitazene

  

  Protonitazene

  48.3%

  ---

  29

  

  (6-nitro) Etonitazen...

  0.0%

  ---

  30

  

  Etonitazene

  

  ETONITAZENE

  

  Etonitazene

  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

    

    IDA

    

    2

    

    4-Methyl-AET

    

    4-Methyl-α-ethyltryp...

    

    3

    

    L

    

    4

    

    N-Acetylserotonin

    

    N-acetylserotonin

    84.0%

    ---

    5

    

    NIPT

    83.9%

    ---

    6

    

    α,α,3-Me-MPEA

    83.9%

    ---

    7

    

    Xylazine

    

    xylazine

    83.8%

    ---

    8

    

    N-Bu-3-MA

    83.8%

    ---

    9

    

    UWA-101

    

    UWA-101

    83.8%

    ---

    10

    

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

    83.5%

    ---

    11

    

    MTEA

    

    2-N-Ethylamino-1-(4-...

    83.5%

    ---

    12

    

    6-eapb

    

    6-EAPB

    83.3%

    ---

    13

    

    mdpa

    

    MDPR

    

    3,4-Methylenedioxy-N...

    83.1%

    ---

    14

    

    N-Pr-PMA

    83.1%

    ---

    15

    

    α-Pr-MDPEA

    83.0%

    ---

    16

    

    EBDB

    83.0%

    ---

    17

    

    EDEA

    82.8%

    ---

    18

    

    MDMEOET

    82.7%

    ---

    19

    

    MDAL

    81.6%

    ---

  • 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

    

    β-HO,Me-2,5-DMPEA

    

    3

    

    2,4-EMPEA

    

    4

    

    N-Me-DMPEA-3

    88.6%

    ---

    5

    

    β-HO-2-M-5-MeA

    88.6%

    ---

    6

    

    Pargyline

    

    Pargyline

    

    Pargyline

    88.6%

    ---

    7

    

    4B-MAR

    88.5%

    ---

    8

    

    N-Me-DME

    88.5%

    ---

    9

    

    DESOXY

    

    DESOXY

    88.5%

    ---

    10

    

    N-Methylmetanephrine

    88.5%

    ---

    11

    

    3,5-DMA

    88.5%

    ---

    12

    

    TMPEA-4

    88.4%

    ---

    13

    

    BODM

    88.4%

    ---

    14

    

    2-ADN

    

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

    88.3%

    ---

    15

    

    1-(2,6-Dimethoxyphen...

    88.3%

    ---

    16

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    88.3%

    ---

    17

    

    1-(3,5-Dimethoxyphen...

    88.3%

    ---

    18

    

    IM

    

    Isomescaline

    88.3%

    ---

    19

    

    β,3,4-TMPEA

    88.3%

    ---

    20

    

    BO3MM

    88.0%

    ---

  • 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

    

    nefiracetam

    

    Nefiracetam

    

    Nefiracetam

    

    2

    

    methylmorphenate

    

    Methylmorphenate

    

    3

    

    Bromo-DragonFLY

    

    bromo-dragonfly

    

    DOB-dragonFLY

    

    Bromo-DragonFLY

    

    Bromo-DragonFLY

    

    4

    

    N-Methyl-Cyclazodone

    

    N-Methylcyclazodone

    37.8%

    ---

    5

    

    phentermine

    

    Phentermine

    

    Phentermine

    

    Phentermine

    

    Phentermine

    37.8%

    ---

    6

    

    Theanine

    

    l-theanine

    

    L-Theanine

    

    Théanine

    

    Theanine

    37.8%

    ---

    7

    

    mexamine

    

    5-MeO-T

    

    5-METHOXYTRYPTAMINE

    

    5-Methoxytryptamine

    37.8%

    ---

    8

    

    6-eapb

    

    6-EAPB

    37.8%

    ---

    9

    

    3-Cl-PCP

    

    3-Cl-PCP

    

    3-Chloro-PCP

    37.8%

    ---

    10

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    37.8%

    ---

    11

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    37.8%

    ---

    12

    

    Desomorphine

    

    Desomorphine

    

    Desomorphine

    

    Desomorphine

    37.8%

    ---

    13

    

    1cP-AL-LAD

    

    1-(Cyclopropanecarbo...

    

    1cP-AL-LAD

    37.8%

    ---

    14

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    37.7%

    ---

    15

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    37.7%

    ---

    16

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    37.7%

    ---

    17

    

    THJ-018

    

    THJ-018

    

    THJ-018

    37.7%

    ---

    18

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    37.7%

    ---

    19

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    37.7%

    ---

    20

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    37.7%

    ---

    21

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    37.7%

    ---

    22

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    37.7%

    ---

    23

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    37.6%

    ---

    24

    

    4-ho-mcpt

    37.0%

    ---

    25

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    36.9%

    ---

    26

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    36.8%

    ---

    27

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    36.6%

    ---

    28

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    36.6%

    ---

    29

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    36.3%

    ---

    30

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    35.7%

    ---

  • 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/C13H15NO3/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C13H15NO3/c...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C13H15NO3/c...

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

  Terminal desaturation

  Product:

  InChI=1S/C13H13NO2/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Methylenedioxy ring opening

  Product:

  InChI=1S/C12H15NO2/c...

  Enzymes: CYP1A2, CYP2D6

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C3H2O/...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: Tenamfetamine

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C3H5N/...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C10H10...

  Enzymes: CYP1A2, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4
  Reactions that metabolism produce from this molecule

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C13H15NO3/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Product:

  InChI=1S/C13H15NO3/c...

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

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C13H15NO3/c...

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

  Terminal desaturation

  Product:

  InChI=1S/C13H13NO2/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Methylenedioxy ring opening

  Product:

  InChI=1S/C12H15NO2/c...

  Enzymes: CYP1A2, CYP2D6

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C3H2O/...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: Tenamfetamine

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C3H5N/...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C10H10...

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