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

  

  Sodium stearate

  Check on pubchem

  

  2

  

  Triethanolamine tris...

  Check on pubchem

  

  3

  

  Docosanoic acid, iod...

  Check on pubchem

  

  4

  

  Trioctadecyl 2-hydro...

  Check on pubchem

  48.8%

  ---

  5

  

  Distearyl thiodiprop...

  Check on pubchem

  48.8%

  ---

  6

  

  Octadecanamide

  Check on pubchem

  48.8%

  ---

  7

  

  Butyl stearate

  Check on pubchem

  48.8%

  ---

  8

  

  Hydroxybis(octadecan...

  Check on pubchem

  48.7%

  ---

  9

  

  Methyl palmitate

  Check on pubchem

  48.7%

  ---

  10

  

  Hydroxyaluminum dist...

  Check on pubchem

  48.7%

  ---

  11

  

  Tristearin

  Check on pubchem

  48.7%

  ---

  12

  

  Methyl behenate

  Check on pubchem

  48.7%

  ---

  13

  

  Magnesium stearate

  Check on pubchem

  48.7%

  ---

  14

  

  Methyl stearate

  Check on pubchem

  48.7%

  ---

  15

  

  ZINC stearate

  Check on pubchem

  48.7%

  ---

  16

  

  Cadmium stearate

  Check on pubchem

  48.7%

  ---

  17

  

  Calcium stearate

  Check on pubchem

  48.7%

  ---

  18

  

  Nonanoic acid

  Check on pubchem

  48.7%

  ---

  19

  

  Aluminum stearate

  Check on pubchem

  48.7%

  ---

  20

  

  Melanocortin-4 Recep...

  Check on drugmap

  48.7%

  ---

  21

  

  12-Hydroxyoctadecano...

  Check on pubchem

  48.7%

  ---

  22

  

  Aluminum palmitate

  Check on pubchem

  48.7%

  ---

  23

  

  Decanoic acid

  Check on pubchem

  

  Decanoic Acid

  Check on drugmap

  48.6%

  ---

  24

  

  Docosanoic acid

  Check on pubchem

  48.5%

  ---

  25

  

  undecanoic acid

  Check on drugmap

  48.4%

  ---

  26

  

  Stearic Acid

  Check on pubchem

  48.3%

  ---

  27

  

  Lauric acid

  

  Lauric Acid

  

  Lauric Acid

  48.1%

  ---

  28

  

  Palmitic Acid

  Check on pubchem

  

  Hexadecanoic acid

  Check on drugmap

  48.0%

  ---

  29

  

  N-Tridecanoic Acid

  Check on drugmap

  47.7%

  ---

  30

  

  Myristic acid

  Check on pubchem

  

  MYRISTIC ACID

  Check on drugmap

  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

    

    5-tert-Butyl-DMT

    

    2

    

    pipt

    

    PIPT

    

    Propylisopropyltrypt...

    

    3

    

    dalt

    

    DALT

    

    DALT

    

    4

    

    5,6-Dibromo-DMT

    

    5,6-Dibromo-DMT

    84.5%

    ---

    5

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    84.5%

    ---

    6

    

    3-meo-pcpr

    

    3-MeO-PCPr

    84.5%

    ---

    7

    

    ECPT

    84.5%

    ---

    8

    

    5-AcO-DET

    84.4%

    ---

    9

    

    N-Me-4C-T-2

    84.4%

    ---

    10

    

    DiPT

    

    dipt

    

    DIPT

    

    DiPT

    

    Diisopropyltryptamin...

    84.3%

    ---

    11

    

    5-EtO-MIPT

    84.3%

    ---

    12

    

    4C-T-2

    

    4C-T-2

    84.2%

    ---

    13

    

    5-meo-pyr-t

    

    5-MeO-pyr-T

    

    5-MeO-pyr-T

    84.2%

    ---

    14

    

    5-EtO-DET

    84.1%

    ---

    15

    

    6,8-Dimethyl-9,10-di...

    84.0%

    ---

    16

    

    N-Me-ALEPH-7

    83.9%

    ---

    17

    

    IPCPT

    83.9%

    ---

    18

    

    5-EtO-MET

    83.9%

    ---

    19

    

    DCPT

    83.7%

    ---

  • 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

    

    1-(2,6-Dimethoxyphen...

    

    2

    

    N-Methylhomoveratryl...

    

    3

    

    BO3MA

    

    4

    

    N,N-Me-2,5-HMPEA

    88.5%

    ---

    5

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    88.5%

    ---

    6

    

    2C-SE

    

    2C-Se

    88.5%

    ---

    7

    

    BO3E

    88.5%

    ---

    8

    

    β,3,4-TMPEA

    88.5%

    ---

    9

    

    4-FPO

    88.5%

    ---

    10

    

    DESMETHYL-M

    88.5%

    ---

    11

    

    Tryptophol

    88.5%

    ---

    12

    

    β,N-Me-2-MPEA

    88.5%

    ---

    13

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.5%

    ---

    14

    

    2,3-HMeMMPEA

    88.5%

    ---

    15

    

    1-(3,5-Dimethoxyphen...

    88.4%

    ---

    16

    

    BO3MM

    88.4%

    ---

    17

    

    N-Me-3,5-DMPEA

    88.4%

    ---

    18

    

    4C-MAR

    88.4%

    ---

    19

    

    N-Me-2,6-DMPEA

    88.4%

    ---

    20

    

    N-Me-DMPEA-3

    88.4%

    ---

  • 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

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    

    2

    

    PRO-LAD

    

    pro-lad

    

    PRO-LAD

    

    PRO-LAD

    

    PRO-LAD

    

    3

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    

    4

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    42.0%

    ---

    5

    

    bk-ivp

    

    bk-IVP

    41.9%

    ---

    6

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    41.8%

    ---

    7

    

    Dextropropoxyphene

    

    propoxyphene

    

    dextropropoxyphene

    

    Propoxyphene

    

    Levopropoxyphene

    

    Propoxyphene

    

    Dextropropoxyphène

    

    Dextropropoxyphene

    

    Dextropropoxyphene

    

    Levopropoxyphene

    41.7%

    ---

    8

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    41.7%

    ---

    9

    

    Etazene

    

    etodesnitazene

    

    Etodesnitazene

    

    Etodesnitazene

    41.6%

    ---

    10

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    41.3%

    ---

    11

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    40.8%

    ---

    12

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    40.7%

    ---

    13

    

    1cP-MiPLA

    

    1cP-MIPLA

    40.4%

    ---

    14

    

    5F-PB-22

    

    5f-pb-22

    

    5F-PB-22

    

    5F-PB-22

    

    5F-PB-22

    40.3%

    ---

    15

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    40.3%

    ---

    16

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    40.1%

    ---

    17

    

    THJ-018

    

    THJ-018

    

    THJ-018

    40.1%

    ---

    18

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    40.1%

    ---

    19

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    40.1%

    ---

    20

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    40.1%

    ---

    21

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    40.1%

    ---

    22

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    40.1%

    ---

    23

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    40.0%

    ---

    24

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    40.0%

    ---

    25

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    39.9%

    ---

    26

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    39.9%

    ---

    27

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    38.7%

    ---

    28

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    38.7%

    ---

    29

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    38.6%

    ---

    30

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    38.5%

    ---

  • 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-Glucuronidation of tertiary aliphatic amine

  Product:

  InChI=1S/C21H28N2O7/...

  Enzymes: EC 2.4.1.17

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C15H20N2O2/...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  N-Oxidation of aliphatic tertiary amine

  Product:

  InChI=1S/C15H20N2O2/...

  Enzymes: CYP1A2, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C15H20N2O2/...

  Enzymes: CYP1A2

  N-Dealkylation of acyclic tertiary amine

  Product:

  Metabolite: InChI=1S/C14H18...

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

  N-Dealkylation of acyclic tertiary amine

  Product:

  Metabolite: Dimethylamine

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

  N-Dealkylation of acyclic tertiary amine

  Product:

  InChI=1S/C13H13NO2/c...

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

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

  Product:

  InChI=1S/C15H20N2O2/...

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

  N-Glucuronidation of tertiary aliphatic amine

  Product:

  InChI=1S/C21H28N2O7/...

  Enzymes: EC 2.4.1.17

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C15H20N2O2/...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  N-Oxidation of aliphatic tertiary amine

  Product:

  InChI=1S/C15H20N2O2/...

  Enzymes: CYP1A2, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C15H20N2O2/...

  Enzymes: CYP1A2

  N-Dealkylation of acyclic tertiary amine

  Product:

  Metabolite: InChI=1S/C14H18...

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

  N-Dealkylation of acyclic tertiary amine

  Product:

  Metabolite: Dimethylamine

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

  N-Dealkylation of acyclic tertiary amine

  Product:

  InChI=1S/C13H13NO2/c...

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

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

  Product:

  InChI=1S/C15H20N2O2/...

  Enzymes: CYP2B6, CYP2C19, CYP2D6