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

2,4-MHPEA

2

3-Cl-4,5-DMPEA

3

2C-MOM

4

Βk-2C-B

bk-2c-b

bk-2C-B

Βk-2C-B

49.0%

5

5H-2C-D

49.0%

6

2-Amino-1-(2-methoxy...

49.0%

7

Peyonine

49.0%

8

2C-NH2

49.0%

9

5-NH2-2,4-DMPEA

49.0%

10

ψ-2C-D

49.0%

11

2-Cl-4,5-DMPEA

49.0%

12

2C-C

2c-c

2C-C

2C-C

2C-C

49.0%

13

6-Me-2,4-DMPEA

49.0%

14

2C-E

2c-e

2C-E

2C-E

2C-E

49.0%

15

2C-F

2C-F

49.0%

16

3,5-DMPEA

49.0%

17

2,6-DMPEA

49.0%

18

2,3-DMPEA

3-Methoxy-2-trideute...

49.0%

19

DESOXY

DESOXY

49.0%

20

2C-D

2c-d

2C-D

2C-D

2C-D

49.0%

21

DMPEA

3,4-Dimethoxypheneth...

49.0%

22

3-Demethylmescaline

49.0%

23

2C-H

2C-H

2C-H

49.0%

24

2,4-DMPEA

49.0%

25

DOCA

49.0%

26

2C-HM

49.0%

27

DESMETHYL

49.0%

28

DES-TMPEA-6

49.0%

29

2-Amino-1-(2,5-dimet...

48.9%

30

2C-CA

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
  
  α-Me-3-DESMETHYL
  
  2
  
  TMA-3
  
  3
  
  2,3,6-BMM
  
  4
  
  TMA-5
  
  84.3%
  
  5
  
  2c-n
  
  2C-N
  
  2C-N
  
  84.3%
  
  6
  
  2-(4,7-Dimethoxy-2H-...
  
  84.2%
  
  7
  
  2,3,6-MMB
  
  84.2%
  
  8
  
  5-Me-2,3-DOM
  
  84.2%
  
  9
  
  2C-TMA-6
  
  84.1%
  
  10
  
  4,6-Me-2-EPEA
  
  84.1%
  
  11
  
  2,4,6-BMM
  
  84.1%
  
  12
  
  2,3,6-MBM
  
  84.1%
  
  13
  
  TMA-4
  
  84.0%
  
  14
  
  6-Me-2,4-DMPEA
  
  83.9%
  
  15
  
  ψ-2C-T
  
  83.8%
  
  16
  
  5-Me-MDA
  
  5-Methyl-MDA
  
  83.7%
  
  17
  
  2C-G-2
  
  83.5%
  
  18
  
  2-(5,7-Dimethoxy-2H-...
  
  83.3%
  
  19
  
  ψ-DOM
  
  1-(2,6-dimethoxy-4-m...
  
  Psi-DOM
  
  83.2%
- 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
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  2
  
  4-fea
  
  4-FEA
  
  3
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  4
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  38.8%
  
  5
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  38.8%
  
  6
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.7%
  
  7
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.6%
  
  8
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  38.5%
  
  9
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  38.2%
  
  10
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  38.2%
  
  11
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  38.1%
  
  12
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  37.8%
  
  13
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  37.8%
  
  14
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  37.8%
  
  15
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  37.8%
  
  16
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  37.8%
  
  17
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  37.8%
  
  18
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  37.8%
  
  19
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.8%
  
  20
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  37.8%
  
  21
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  37.8%
  
  22
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  37.7%
  
  23
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  37.5%
  
  24
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.1%
  
  25
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.5%
  
  26
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.0%
  
  27
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  35.6%
  
  28
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  35.6%
  
  29
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  35.6%
  
  30
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  35.5%
- 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-Acetylation of aralkylamine

Product:

InChI=1S/C12H16BrNO3...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

Metabolite: InChI=1S/C10H14...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C9H12BrNO2/...

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

Hydroxylation of aromatic carbon ortho to halide group

Product:

InChI=1S/C10H14BrNO3...

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

Reactions that metabolism produce from this molecule

N-Acetylation of aralkylamine

Product:

InChI=1S/C12H16BrNO3...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

Metabolite: InChI=1S/C10H14...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C9H12BrNO2/...

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

Hydroxylation of aromatic carbon ortho to halide group

Product:

InChI=1S/C10H14BrNO3...

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

ψ-2C-B

Similarities

2,4-MHPEA

3-Cl-4,5-DMPEA

2C-MOM

Βk-2C-B

bk-2c-b

bk-2C-B

Βk-2C-B

5H-2C-D

2-Amino-1-(2-methoxy...

Peyonine

2C-NH2

5-NH2-2,4-DMPEA

ψ-2C-D

2-Cl-4,5-DMPEA

2C-C

2c-c

2C-C

2C-C

2C-C

6-Me-2,4-DMPEA

2C-E

2c-e

2C-E

2C-E

2C-E

2C-F

2C-F

3,5-DMPEA

2,6-DMPEA

2,3-DMPEA

3-Methoxy-2-trideute...

DESOXY

DESOXY

2C-D

2c-d

2C-D

2C-D

2C-D

DMPEA

3,4-Dimethoxypheneth...

3-Demethylmescaline

2C-H

2C-H

2C-H

2,4-DMPEA

DOCA

2C-HM

DESMETHYL

DES-TMPEA-6

2-Amino-1-(2,5-dimet...

2C-CA

α-Me-3-DESMETHYL

TMA-3

2,3,6-BMM

TMA-5

2c-n

2C-N

2C-N

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

2,3,6-MMB

5-Me-2,3-DOM

2C-TMA-6

4,6-Me-2-EPEA

2,4,6-BMM

2,3,6-MBM

TMA-4

6-Me-2,4-DMPEA

ψ-2C-T

5-Me-MDA

5-Methyl-MDA

2C-G-2

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

ψ-DOM

1-(2,6-dimethoxy-4-m...

Psi-DOM

LSZ

lsz

LA-RR-Az