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

  

  Dibutyl azelate

  Check on pubchem

  

  2

  

  Methyl octanoate

  Check on pubchem

  

  3

  

  Succinic acid, sulfo...

  Check on pubchem

  

  4

  

  Pegvaliase

  Check on drugmap

  49.3%

  ---

  5

  

  Pentyl acetate

  Check on pubchem

  49.3%

  ---

  6

  

  Valomaciclovir stear...

  Check on drugmap

  49.3%

  ---

  7

  

  Trioctyl trimellitat...

  Check on pubchem

  49.3%

  ---

  8

  

  4-amino-3-(4-(hexylo...

  Check on drugmap

  49.3%

  ---

  9

  

  Octanoic acid

  Check on pubchem

  

  Caprylic acid

  Check on drugmap

  49.2%

  ---

  10

  

  Hexyl acetate

  Check on pubchem

  49.2%

  ---

  11

  

  (2S)-2-(BUTYRYLOXY)-...

  Check on drugmap

  49.2%

  ---

  12

  

  Ethyl 4-(2-oxohexade...

  Check on drugmap

  49.2%

  ---

  13

  

  Gabexate

  Check on drugmap

  49.2%

  ---

  14

  

  Valeric acid

  Check on pubchem

  

  pentanoic acid

  Check on drugmap

  49.2%

  ---

  15

  

  Heptanoic acid

  Check on pubchem

  

  Heptanoic Acid

  Check on drugmap

  49.2%

  ---

  16

  

  Dibutyl succinate

  Check on pubchem

  49.2%

  ---

  17

  

  2-Hydroxyethyl carba...

  Check on pubchem

  49.2%

  ---

  18

  

  Tybamate

  Check on pubchem

  

  Tybamate

  Check on wiki

  49.2%

  ---

  19

  

  Hexanoic acid

  Check on pubchem

  49.2%

  ---

  20

  

  Butyramide

  Check on pubchem

  49.2%

  ---

  21

  

  Dodine

  Check on pubchem

  49.2%

  ---

  22

  

  Valpromide

  Check on wiki

  49.2%

  ---

  23

  

  2-Methoxyethyl carba...

  Check on pubchem

  49.2%

  ---

  24

  

  N-Butylurea

  Check on pubchem

  49.2%

  ---

  25

  

  Milacemide

  Check on drugmap

  

  Milacemide

  Check on wiki

  49.2%

  ---

  26

  

  Urethane

  Check on pubchem

  

  Urethane

  Check on drugmap

  49.2%

  ---

  27

  

  Pegorgotein

  Check on drugmap

  49.1%

  ---

  28

  

  Hexanamide

  Check on pubchem

  49.1%

  ---

  29

  

  Propyl carbamate

  Check on pubchem

  48.7%

  ---

  30

  

  Butyl carbamate

  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

    

    Ro-20-7736

    

    2

    

    Promethazine

    

    promethazine

    

    Promethazine

    

    Promethazine

    

    Promethazine

    

    Promethazine

    

    3

    

    O-1602

    

    O-1602

    

    O-1602

    

    4

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    85.3%

    ---

    5

    

    Cannabivarin

    

    Cannabivarin

    85.3%

    ---

    6

    

    Methadone

    

    methadone

    

    Methadone

    

    Methadone

    

    Méthadone

    

    Methadone

    

    Levomethadone

    

    Esmethadone

    

    Methadone

    85.3%

    ---

    7

    

    3,4-CTEP

    85.2%

    ---

    8

    

    PZM-21

    

    PZM21

    85.1%

    ---

    9

    

    Oleoylethanolamide (...

    

    N-oleoylethanolamide

    85.1%

    ---

    10

    

    N-[(6-Methylergolin-...

    

    Acetergamine

    85.0%

    ---

    11

    

    Promazine

    

    Promazine

    

    Promazine

    

    Promazine

    85.0%

    ---

    12

    

    Ro-07-5220

    

    Ro07-5220

    85.0%

    ---

    13

    

    Trimipramine

    

    Trimipramine

    

    Trimipramine

    84.9%

    ---

    14

    

    Piperidylthiambutene

    

    Piperidylthiambutene

    84.9%

    ---

    15

    

    SKF-77434

    

    SKF-77,434

    84.9%

    ---

    16

    

    Dioxaphetyl butyrate

    

    Dioxaphetyl butyrate

    84.8%

    ---

    17

    

    Ergometrine

    

    Ergometrine

    

    Ergonovine

    

    Ergometrine

    

    Ergometrinine

    84.6%

    ---

    18

    

    Alimemazine

    

    Trimeprazine

    

    Trimeprazine

    

    Alimemazine

    84.5%

    ---

    19

    

    3C-PEP

    

    1-(3-Chlorophenyl)-4...

    

    Ibogaline

    84.5%

    ---

  • 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

    

    β,3,4-TMPEA

    

    2

    

    N,N-Me-HME

    

    3

    

    25H-NMe

    

    4

    

    2,3-HMeMMPEA

    88.7%

    ---

    5

    

    1-(2-Methoxy-5-methy...

    88.6%

    ---

    6

    

    2C-TMA-6

    88.6%

    ---

    7

    

    4-TM

    88.6%

    ---

    8

    

    3-TM

    88.6%

    ---

    9

    

    F2-MDA

    

    DiFMDA

    88.6%

    ---

    10

    

    β-HO,Me-2,5-DMPEA

    88.6%

    ---

    11

    

    N-Methylmetanephrine

    88.6%

    ---

    12

    

    BO3MM

    88.6%

    ---

    13

    

    2C-TMA-5

    88.6%

    ---

    14

    

    ψ-2C-T

    88.6%

    ---

    15

    

    4B-MAR

    88.6%

    ---

    16

    

    N-Methylhomoveratryl...

    88.6%

    ---

    17

    

    IM

    

    Isomescaline

    88.5%

    ---

    18

    

    N-Me-3-DESMETHYL

    88.5%

    ---

    19

    

    N-Me-2,6-DMPEA

    88.5%

    ---

    20

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.5%

    ---

  • 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

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    

    2

    

    PRO-LAD

    

    pro-lad

    

    PRO-LAD

    

    PRO-LAD

    

    PRO-LAD

    

    3

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    

    4

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    39.9%

    ---

    5

    

    bk-ivp

    

    bk-IVP

    39.9%

    ---

    6

    

    Etazene

    

    etodesnitazene

    

    Etodesnitazene

    

    Etodesnitazene

    39.8%

    ---

    7

    

    Dextropropoxyphene

    

    propoxyphene

    

    dextropropoxyphene

    

    Propoxyphene

    

    Levopropoxyphene

    

    Propoxyphene

    

    Dextropropoxyphène

    

    Dextropropoxyphene

    

    Dextropropoxyphene

    

    Levopropoxyphene

    39.6%

    ---

    8

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    39.5%

    ---

    9

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    39.4%

    ---

    10

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    39.0%

    ---

    11

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    38.9%

    ---

    12

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    38.6%

    ---

    13

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    38.3%

    ---

    14

    

    5F-PB-22

    

    5f-pb-22

    

    5F-PB-22

    

    5F-PB-22

    

    5F-PB-22

    38.1%

    ---

    15

    

    1cP-MiPLA

    

    1cP-MIPLA

    38.1%

    ---

    16

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    38.0%

    ---

    17

    

    JWH-018

    

    JWH-018

    

    1-Pentyl-3-(1-naphth...

    

    JWH-018

    37.7%

    ---

    18

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    37.6%

    ---

    19

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    37.6%

    ---

    20

    

    THJ-018

    

    THJ-018

    

    THJ-018

    37.6%

    ---

    21

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    37.6%

    ---

    22

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    37.6%

    ---

    23

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    37.6%

    ---

    24

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    37.5%

    ---

    25

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    37.4%

    ---

    26

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    37.3%

    ---

    27

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    35.5%

    ---

    28

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    35.5%

    ---

    29

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    35.4%

    ---

    30

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    35.3%

    ---

  • 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-Oxidation of alicyclic tertiary amine

  Product:

  InChI=1S/C18H21N3O3/...

  Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

  N-Dealkylation of alicyclic tertiary amine

  Product:

  InChI=1S/C17H19N3O2/...

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

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C18H21N3O3/...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C18H21N3O3/...

  Enzymes: CYP1A2

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C18H21N3O3/...

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

  Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

  Product:

  InChI=1S/C18H21N3O3/...

  Enzymes: CYP2B6, CYP2C19, CYP2D6

  Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

  Product:

  InChI=1S/C18H21N3O3/...

  Enzymes: CYP2B6, CYP2C19, CYP2D6
  Reactions that metabolism produce from this molecule

  N-Oxidation of alicyclic tertiary amine

  Product:

  InChI=1S/C18H21N3O3/...

  Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

  N-Dealkylation of alicyclic tertiary amine

  Product:

  InChI=1S/C17H19N3O2/...

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

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C18H21N3O3/...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C18H21N3O3/...

  Enzymes: CYP1A2

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C18H21N3O3/...

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

  Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

  Product:

  InChI=1S/C18H21N3O3/...

  Enzymes: CYP2B6, CYP2C19, CYP2D6

  Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

  Product:

  InChI=1S/C18H21N3O3/...

  Enzymes: CYP2B6, CYP2C19, CYP2D6