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

  

  Magnesium citrate

  Check on wiki

  

  2

  

  Copper(II) (2R,3R)-2...

  Check on pubchem

  

  3

  

  Cupric oxalate

  Check on pubchem

  

  4

  

  Chromium(II) oxalate

  Check on pubchem

  49.4%

  ---

  5

  

  Lead(II) carbonate

  Check on pubchem

  49.4%

  ---

  6

  

  Nickel carbonate

  Check on pubchem

  49.4%

  ---

  7

  

  Copper carbonate

  Check on pubchem

  49.4%

  ---

  8

  

  Cobalt carbonate

  Check on pubchem

  49.4%

  ---

  9

  

  Cadmium carbonate

  Check on pubchem

  49.4%

  ---

  10

  

  Manganese carbonate

  Check on pubchem

  49.4%

  ---

  11

  

  Lanthanum Carbonate

  Check on pubchem

  

  Lanthanum carbonate

  Check on drugmap

  49.4%

  ---

  12

  

  Succinate

  Check on drugmap

  49.4%

  ---

  13

  

  Disodium citrate

  Check on pubchem

  

  Disodium hydrogen ci...

  Check on pubchem

  49.4%

  ---

  14

  

  Antimony potassium t...

  Check on pubchem

  49.4%

  ---

  15

  

  Sodium lactate

  Check on wiki

  49.4%

  ---

  16

  

  Sodium Carbonate

  Check on pubchem

  49.4%

  ---

  17

  

  Acetic acid, mercapt...

  Check on pubchem

  49.4%

  ---

  18

  

  Potassium citrate

  Check on pubchem

  49.4%

  ---

  19

  

  Edetate sodium

  Check on pubchem

  49.4%

  ---

  20

  

  Sodium fluoroacetate

  Check on pubchem

  49.4%

  ---

  21

  

  Sodium percarbonate

  Check on pubchem

  49.4%

  ---

  22

  

  Sodium propionate

  Check on pubchem

  49.4%

  ---

  23

  

  Cobalt succinate

  Check on pubchem

  49.4%

  ---

  24

  

  Sodium potassium tar...

  Check on pubchem

  49.4%

  ---

  25

  

  Sodium Bicarbonate

  Check on pubchem

  

  Sodium bicarbonate

  Check on drugmap

  49.4%

  ---

  26

  

  Sodium Citrate

  Check on pubchem

  

  SODIUM CITRATE

  Check on drugmap

  49.4%

  ---

  27

  

  Sodium sesquicarbona...

  Check on pubchem

  49.3%

  ---

  28

  

  Dithallium malonate

  Check on pubchem

  49.3%

  ---

  29

  

  Trisodium nitrilotri...

  Check on pubchem

  49.3%

  ---

  30

  

  Sodium aurothiomalat...

  Check on pubchem

  45.9%

  ---

• 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-Fluoro-DMT

    

    5-Fluoro-DMT

    

    2

    

    4-HO-DET

    

    4-ho-det

    

    4-HO-DET

    

    4-HO-DET

    

    4-HO-DET

    

    3

    

    indapex

    

    2-Methyl-5-MeO-DMT

    

    5-MeO-2-TMT

    

    4

    

    N-Ethylheptylone

    

    N-Ethylheptylone

    84.6%

    ---

    5

    

    bk-ivp

    

    bk-IVP

    84.6%

    ---

    6

    

    2C-BU

    84.6%

    ---

    7

    

    4-HO-pyr-T

    

    3-(2-Pyrrolidin-1-yl...

    

    4-HO-pyr-T

    84.6%

    ---

    8

    

    5-Fluoro-AET

    

    5-Fluoro-AET

    84.6%

    ---

    9

    

    ED-pyr-A

    84.6%

    ---

    10

    

    3,5-IDNNA-4

    84.4%

    ---

    11

    

    MCPT

    84.4%

    ---

    12

    

    UWA-001

    

    UWA-001

    84.3%

    ---

    13

    

    Faxeladol

    

    Faxeladol

    84.3%

    ---

    14

    

    7-Methyl-AET

    

    7-Methyl-α-ethyltryp...

    84.3%

    ---

    15

    

    MMMP

    84.2%

    ---

    16

    

    Metralindole

    84.0%

    ---

    17

    

    2-{3,5-Dichloro-4-[(...

    83.7%

    ---

    18

    

    6-Chloro-DMT

    83.6%

    ---

    19

    

    3,5-Cl-4-PPEA

    83.1%

    ---

  • 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

    

    3-TM

    

    2

    

    β,N-Me-4-MPEA

    

    3

    

    HMMA

    

    4

    

    2,3-HMeMMPEA

    88.6%

    ---

    5

    

    2C-SE

    

    2C-Se

    88.6%

    ---

    6

    

    2,5-MH-MMA

    88.6%

    ---

    7

    

    β-HO,Me-2,5-DMPEA

    88.6%

    ---

    8

    

    BO3MA

    88.6%

    ---

    9

    

    N,N-Me-2,5-HMPEA

    88.6%

    ---

    10

    

    1-(3,5-Dimethoxyphen...

    88.6%

    ---

    11

    

    Deterenol

    

    Deterenol

    88.6%

    ---

    12

    

    β,3,4-TMPEA

    88.6%

    ---

    13

    

    4B-MAR

    88.6%

    ---

    14

    

    BO3E

    88.6%

    ---

    15

    

    N,N-Me-HME

    88.6%

    ---

    16

    

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

    88.6%

    ---

    17

    

    2C-T

    

    2c-t

    

    2C-T

    

    2C-T

    88.6%

    ---

    18

    

    4C-MAR

    88.6%

    ---

    19

    

    BO3MM

    88.5%

    ---

    20

    

    DESMETHYL-M

    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

    

    DOM

    

    dom

    

    DOM

    

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

    

    DOM

    

    DOM

    

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

    

    2

    

    NEP

    

    NEP

    

    N-Ethylpentedrone

    

    3

    

    Alprazolam

    

    alprazolam

    

    Alprazolam

    

    Alprazolam

    

    Alprazolam

    

    Alprazolam

    

    Alprazolam

    

    4

    

    Eutylone

    

    Eutylone

    

    Eutylone

    

    Eutylone

    32.2%

    ---

    5

    

    focalin

    

    Dexmethylphenidate h...

    32.2%

    ---

    6

    

    25I-NBOH

    

    25i-nboh

    

    25I-NBOH

    

    25I-NBOH

    

    25I-NBOH

    31.9%

    ---

    7

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    31.0%

    ---

    8

    

    2c-b-an

    30.4%

    ---

    9

    

    bk-ivp

    

    bk-IVP

    28.9%

    ---

    10

    

    Etazene

    

    etodesnitazene

    

    Etodesnitazene

    

    Etodesnitazene

    27.5%

    ---

    11

    

    PRO-LAD

    

    pro-lad

    

    PRO-LAD

    

    PRO-LAD

    

    PRO-LAD

    26.5%

    ---

    12

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    25.2%

    ---

    13

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    25.0%

    ---

    14

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    24.9%

    ---

    15

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    24.7%

    ---

    16

    

    5F-PB-22

    

    5f-pb-22

    

    5F-PB-22

    

    5F-PB-22

    

    5F-PB-22

    24.6%

    ---

    17

    

    1cP-MiPLA

    

    1cP-MIPLA

    24.6%

    ---

    18

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    24.4%

    ---

    19

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    24.4%

    ---

    20

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    24.4%

    ---

    21

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    23.8%

    ---

    22

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    23.8%

    ---

    23

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    23.8%

    ---

    24

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    23.8%

    ---

    25

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    23.8%

    ---

    26

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    23.8%

    ---

    27

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    23.8%

    ---

    28

    

    THJ-018

    

    THJ-018

    

    THJ-018

    23.8%

    ---

    29

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    23.8%

    ---

    30

    

    Dextropropoxyphene

    

    propoxyphene

    

    dextropropoxyphene

    

    Propoxyphene

    

    Levopropoxyphene

    

    Propoxyphene

    

    Dextropropoxyphène

    

    Dextropropoxyphene

    

    Dextropropoxyphene

    

    Levopropoxyphene

    23.4%

    ---

  • 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

  Reduction of carbonyl

  Product:

  InChI=1S/C18H20O5/c1...

  Enzymes: EC 1.1.1.184

  Keto hydrolysis

  Product:

  Metabolite: InChI=1S/C10H10...

  Enzymes: EC 3.7.1.

  Keto hydrolysis

  Product:

  Metabolite: InChI=1S/C8H10O...

  Enzymes: EC 3.7.1.

  Aromatic OH-glucuronidation

  Product:

  InChI=1S/C24H26O11/c...

  Enzymes: EC 2.4.1.17

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C17H16...

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

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C17H16...

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

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C17H16...

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

  2-Hydroxylation of 1,4-disubstituted benzene

  Product:

  InChI=1S/C18H18O6/c1...

  Enzymes: CYP1A2

  Epoxidation of alkene

  Product:

  InChI=1S/C18H18O6/c1...

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

  Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group

  Product:

  Metabolite: InChI=1S/C18H20...

  Enzymes: EC 1.6.99.1
  Reactions that metabolism produce from this molecule

  Reduction of carbonyl

  Product:

  InChI=1S/C18H20O5/c1...

  Enzymes: EC 1.1.1.184

  Keto hydrolysis

  Product:

  Metabolite: InChI=1S/C10H10...

  Enzymes: EC 3.7.1.

  Keto hydrolysis

  Product:

  Metabolite: InChI=1S/C8H10O...

  Enzymes: EC 3.7.1.

  Aromatic OH-glucuronidation

  Product:

  InChI=1S/C24H26O11/c...

  Enzymes: EC 2.4.1.17

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C17H16...

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

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C17H16...

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

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C17H16...

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

  2-Hydroxylation of 1,4-disubstituted benzene

  Product:

  InChI=1S/C18H18O6/c1...

  Enzymes: CYP1A2

  Epoxidation of alkene

  Product:

  InChI=1S/C18H18O6/c1...

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

  Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group

  Product:

  Metabolite: InChI=1S/C18H20...

  Enzymes: EC 1.6.99.1