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

2-Amino-1-(3,4-dieth...

2

3-TSB

3

3-TASB

4

Buscaline

Buscaline

49.0%

5

DEA

49.0%

6

2C-O-19

49.0%

7

4-PPEA

49.0%

8

5-TASB

49.0%

9

4-TSB

49.0%

10

4-T-TRIS

Thiotrisescaline

49.0%

11

3-T-TRIS

49.0%

12

4-EPEA

49.0%

13

6-Me-2,4-EMPEA

49.0%

14

2CD-5ETO

2CD-5EtO

49.0%

15

2CD-2ETO

49.0%

16

N-Me-DEPEA

48.9%

17

2,3-EMPEA

48.9%

18

2CB-25DIETO

48.8%

19

ASB

Asymbescaline

48.8%

20

SB

Symbescaline

48.8%

21

2,4-EMPEA

48.8%

22

MEPEA

3-Methoxy-4-ethoxyph...

48.8%

23

EMPEA

48.8%

24

6-Me-2,4-DEPEA

48.8%

25

I-TRIS

48.8%

26

2,4,6-TRIS

48.8%

27

TRIS

Trisescaline

48.7%

28

2CD-25DIETO

48.7%

29

2,4-DEPEA

48.3%

30

DEPEA

45.9%
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
  
  5-MAPB
  
  5-mapb
  
  5-MAPB
  
  5-MAPB
  
  5-MAPB
  
  2
  
  oCPP
  
  1-(2-Chloro-phenyl)-...
  
  3
  
  Guanfacine
  
  Guanfacine
  
  Guanfacine
  
  4
  
  4-Cl-2-MA
  
  84.2%
  
  5
  
  1-NP
  
  1-naphthylpiperazine
  
  Naphthylpiperazine
  
  84.2%
  
  6
  
  ED-N-DMPEA
  
  84.2%
  
  7
  
  6-MeO-THβC
  
  6-Methoxy-2,3,4,9-te...
  
  84.2%
  
  8
  
  1-(6-Chloro-2H-1,3-b...
  
  84.2%
  
  9
  
  2F-Deschloronorketam...
  
  84.1%
  
  10
  
  4-Me-2,3-DOM
  
  84.0%
  
  11
  
  DMCPA
  
  2,5-Dimethoxy-4-meth...
  
  84.0%
  
  12
  
  Clortermine
  
  Clortermine
  
  Clortermine
  
  84.0%
  
  13
  
  TeMePEA
  
  84.0%
  
  14
  
  Chloramphenicol
  
  Chloramphenicol
  
  Chloramphenicol
  
  Chloramphenicol
  
  84.0%
  
  15
  
  TMeA-3
  
  84.0%
  
  16
  
  Manifaxine
  
  Manifaxine
  
  Manifaxine
  
  83.9%
  
  17
  
  Minoxidil
  
  83.9%
  
  18
  
  2,3-MMeMMA
  
  83.5%
  
  19
  
  4,4′-Methylenedianil...
  
  4,4'-Methylenedianil...
  
  83.2%
- 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-HO-2-M-5-MeA
  
  2
  
  TMPEA-4
  
  3
  
  BODM
- 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
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  2
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  3
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  4
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  39.9%
  
  5
  
  4-fea
  
  4-FEA
  
  39.8%
  
  6
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  39.8%
  
  7
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.7%
  
  8
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  39.7%
  
  9
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.6%
  
  10
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  39.5%
  
  11
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.5%
  
  12
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.5%
  
  13
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.5%
  
  14
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.5%
  
  15
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  39.5%
  
  16
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.5%
  
  17
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  39.5%
  
  18
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.4%
  
  19
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  39.4%
  
  20
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.2%
  
  21
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  39.2%
  
  22
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.0%
  
  23
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.9%
  
  24
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.6%
  
  25
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.9%
  
  26
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.9%
  
  27
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  37.9%
  
  28
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  37.9%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.7%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.3%
- 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-Dealkylation of mixed tertiary amine

Product:

InChI=1S/C11H13F3N2O...

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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon ortho to electron donating group

Product:

InChI=1S/C11H13F3N2O...

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

Hydroxylation of benzene on carbon para to electron donating group

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Reactions that metabolism produce from this molecule

N-Dealkylation of mixed tertiary amine

Product:

InChI=1S/C11H13F3N2O...

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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon ortho to electron donating group

Product:

InChI=1S/C11H13F3N2O...

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

Hydroxylation of benzene on carbon para to electron donating group

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

oTFMPP

Trifluoromethylpheny...

Similarities

2-Amino-1-(3,4-dieth...

3-TSB

3-TASB

Buscaline

Buscaline

DEA

2C-O-19

4-PPEA

5-TASB

4-TSB

4-T-TRIS

Thiotrisescaline

3-T-TRIS

4-EPEA

6-Me-2,4-EMPEA

2CD-5ETO

2CD-5EtO

2CD-2ETO

N-Me-DEPEA

2,3-EMPEA

2CB-25DIETO

ASB

Asymbescaline

SB

Symbescaline

2,4-EMPEA

MEPEA

3-Methoxy-4-ethoxyph...

EMPEA

6-Me-2,4-DEPEA

I-TRIS

2,4,6-TRIS

TRIS

Trisescaline

2CD-25DIETO

2,4-DEPEA

DEPEA

5-MAPB

5-mapb

5-MAPB

5-MAPB

5-MAPB

oCPP

1-(2-Chloro-phenyl)-...

Guanfacine

Guanfacine

Guanfacine

4-Cl-2-MA

1-NP

1-naphthylpiperazine

Naphthylpiperazine

ED-N-DMPEA

6-MeO-THβC

6-Methoxy-2,3,4,9-te...

1-(6-Chloro-2H-1,3-b...

2F-Deschloronorketam...

4-Me-2,3-DOM

DMCPA

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

Clortermine

Clortermine

Clortermine

TeMePEA

Chloramphenicol

Chloramphenicol

Chloramphenicol

Chloramphenicol

TMeA-3

Manifaxine

Manifaxine

Manifaxine

Minoxidil

2,3-MMeMMA

4,4′-Methylenedianil...

4,4'-Methylenedianil...

β-HO-2-M-5-MeA

TMPEA-4