Compounds.

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 Carbonate

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2

Potassium hydrogen o...

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3

Oxalate

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4

Bicarbonate

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49.4%

5

Calcium Carbonate

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49.4%

6

Aconitate Ion

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49.4%

7

Ferrous oxalate

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49.4%

8

Lead acetate, basic

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49.4%

9

4-Hydroxy-Aconitate ...

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49.4%

10

DB-053072

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49.4%

11

Sodium pyruvate

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49.3%

12

Oxygen(2-);uranium;d...

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49.2%

13

Acetic acid, sodium ...

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49.2%

14

Zinc acetate dihydra...

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49.1%

15

Thallium acetate

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49.0%

16

Sodium Acetate

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Sodium acetate anhyd...

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49.0%

17

Lead acetate

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Lead acetate

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48.8%

18

Nickel acetate

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48.8%

19

Manganese(II) acetat...

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48.8%

20

Mercury(II) acetate

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48.8%

21

Cupric acetate

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48.8%

22

Cobalt(II) acetate

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48.8%

23

Cadmium acetate

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48.8%

24

Chromium(III) acetat...

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48.8%

25

Bismuth acetate

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48.8%

26

Lead tetraacetate

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48.7%

27

Zirconium acetate

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48.7%

28

Acetate Ion

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48.7%

29

ZINC acetate

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48.7%

30

Calcium acetate

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0.0%
Similarities computed based on affinities of molecules with selected proteins docking site.
- 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
  
  Acoramone
  
  2
  
  2-(4,7-Dimethoxy-2H-...
  
  3
  
  4-Me-3,5-DOM
  
  4
  
  β,N,N-Me-2,5-DMPEA
  
  84.4%
  
  5
  
  2-Cl-3,4-DMPEA
  
  84.4%
  
  6
  
  TeMPEA-2
  
  84.4%
  
  7
  
  1-(5,6-Dimethoxy-2H-...
  
  84.4%
  
  8
  
  3-DOM
  
  84.4%
  
  9
  
  2,3-MDDMA
  
  84.3%
  
  10
  
  TeMA-2
  
  84.1%
  
  11
  
  2C-O-2
  
  84.1%
  
  12
  
  1-(2,5-Diethoxypheny...
  
  84.0%
  
  13
  
  4,2,6-DOB
  
  84.0%
  
  14
  
  1-(5,7-Dimethoxy-2H-...
  
  83.8%
  
  15
  
  4-Me-2,6-MEA
  
  83.7%
  
  16
  
  4C-TMPEA-6
  
  83.7%
  
  17
  
  TMA-6
  
  tma-6
  
  TMA-6
  
  TMA-6
  
  83.6%
  
  18
  
  1,3,5-Trimethoxy-2-[...
  
  1,3,5-Trimethoxy-2-[...
  
  83.2%
  
  19
  
  1-(4,6-Dimethoxy-2H-...
  
  82.7%
- 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
  
  Butylone
  
  butylone
  
  Butylone
  
  Butylone
  
  Butylone
  
  2
  
  tiletamine
  
  Tiletamine
  
  Tiletamine
  
  Tiletamine
  
  3
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  4
  
  DOM
  
  dom
  
  DOM
  
  2,5-Dimethoxy-4-meth...
  
  DOM
  
  DOM
  
  2,5-Dimethoxy-4-meth...
  
  35.3%
  
  5
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  35.1%
  
  6
  
  2c-ip
  
  2C-IP
  
  2C-iP
  
  34.9%
  
  7
  
  2M2B
  
  2-methyl-2-butanol
  
  2-Methyl-2-butanol
  
  2M2B
  
  Tert-Amyl alcohol
  
  34.8%
  
  8
  
  2c-b-an
  
  34.2%
  
  9
  
  bk-ivp
  
  bk-IVP
  
  32.6%
  
  10
  
  PRO-LAD
  
  pro-lad
  
  PRO-LAD
  
  PRO-LAD
  
  PRO-LAD
  
  28.6%
  
  11
  
  Dextropropoxyphene
  
  propoxyphene
  
  dextropropoxyphene
  
  Propoxyphene
  
  Levopropoxyphene
  
  Propoxyphene
  
  Dextropropoxyphène
  
  Dextropropoxyphene
  
  Dextropropoxyphene
  
  Levopropoxyphene
  
  28.2%
  
  12
  
  Etazene
  
  etodesnitazene
  
  Etodesnitazene
  
  Etodesnitazene
  
  28.1%
  
  13
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  27.9%
  
  14
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  25.3%
  
  15
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  25.3%
  
  16
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  25.3%
  
  17
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  25.3%
  
  18
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  25.3%
  
  19
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  25.3%
  
  20
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  24.6%
  
  21
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  24.3%
  
  22
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  23.8%
  
  23
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  23.8%
  
  24
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  23.7%
  
  25
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  23.5%
  
  26
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  23.4%
  
  27
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  23.3%
  
  28
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  23.2%
  
  29
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  23.2%
  
  30
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  22.6%
- 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/C13H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C12H19NO3/c...

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

O-Dealkylation

Product:

InChI=1S/C12H19NO3/c...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C13H21NO4/c...

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

Terminal desaturation

Product:

InChI=1S/C13H19NO3/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C12H16...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: Methylamine

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C12H19...

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/C13H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C12H19NO3/c...

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

O-Dealkylation

Product:

InChI=1S/C12H19NO3/c...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C13H21NO4/c...

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

Terminal desaturation

Product:

InChI=1S/C13H19NO3/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C12H16...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: Methylamine

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C12H19...

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

METHYL-TMA-6

Similarities

Magnesium Carbonate

Potassium hydrogen o...

Oxalate

Bicarbonate

Calcium Carbonate

Aconitate Ion

Ferrous oxalate

Lead acetate, basic

4-Hydroxy-Aconitate ...

DB-053072

Sodium pyruvate

Oxygen(2-);uranium;d...

Acetic acid, sodium ...

Zinc acetate dihydra...

Thallium acetate

Sodium Acetate

Sodium acetate anhyd...

Lead acetate

Lead acetate

Nickel acetate

Manganese(II) acetat...

Mercury(II) acetate

Cupric acetate

Cobalt(II) acetate

Cadmium acetate

Chromium(III) acetat...

Bismuth acetate

Lead tetraacetate

Zirconium acetate

Acetate Ion

ZINC acetate

Calcium acetate

Acoramone

2-(4,7-Dimethoxy-2H-...

4-Me-3,5-DOM

β,N,N-Me-2,5-DMPEA

2-Cl-3,4-DMPEA

TeMPEA-2

1-(5,6-Dimethoxy-2H-...

3-DOM

2,3-MDDMA

TeMA-2

2C-O-2

1-(2,5-Diethoxypheny...

4,2,6-DOB

1-(5,7-Dimethoxy-2H-...

4-Me-2,6-MEA

4C-TMPEA-6

TMA-6

tma-6

TMA-6

TMA-6

1,3,5-Trimethoxy-2-[...

1,3,5-Trimethoxy-2-[...

1-(4,6-Dimethoxy-2H-...

Butylone

butylone

Butylone

Butylone

Butylone

tiletamine

Tiletamine

Tiletamine

Tiletamine

25B-NBOH

25b-nboh

25B-NBOH

25B-NBOH

25B-NBOH

DOM

dom

DOM

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

DOM

DOM

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

2C-T-2

2c-t-2