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

4-MeO-N,α,3-Me-PEA

2

3-MeO-N,α,4-Me-PEA

3

N-Methyl DOI

4

2-TOM

49.1%

5

5-TOM

49.1%

6

N-Me-4C-T-7

49.1%

7

2-MeO-N,α,4-Me-PEA

49.1%

8

4C-T

49.0%

9

4C-2,3-DMPEA

49.0%

10

METHYL-DOB

Methyl-DOB

49.0%

11

N-Me-3,5-DMA

49.0%

12

N-Me-TMA-3

49.0%

13

ψ-ALEPH

49.0%

14

METHYL-TMA

49.0%

15

METHYL-TMA-6

49.0%

16

N-Me-4C-T-2

49.0%

17

N-Me-2,6-DMA

49.0%

18

DMMA

Methyl-DMA

49.0%

19

2,4-DMMA

49.0%

20

3,4-DiMeO-MA

Dimethoxymethampheta...

49.0%

21

METHYL-TMA-2

49.0%

22

N-Me-2,3-DMA

49.0%

23

aleph

ALEPH

Aleph (psychedelic)

49.0%

24

ORTHO-DOT

Ortho-DOT

49.0%

25

META-DOT

Meta-DOT

49.0%

26

BEATRICE

Beatrice (psychedeli...

49.0%

27

N-Me-ALEPH-7

48.9%

28

N-Me-ALEPH-2

48.8%

29

N-Me-4C-T

48.7%

30

N-Me-ALEPH

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
  
  2,4-DMA
  
  2
  
  N-HO-2C-D
  
  3
  
  AMMI
  
  1-Aminomethyl-5-meth...
  
  4
  
  4-mta
  
  4-MTA
  
  (S)-2-amino-1-(4-met...
  
  4-Methylthioamphetam...
  
  83.3%
  
  5
  
  N-Et-PCA
  
  83.3%
  
  6
  
  4-MeNH-MA
  
  83.2%
  
  7
  
  β,N-Me-4-MPEA
  
  83.2%
  
  8
  
  6-(2-Aminopropyl)-2H...
  
  83.2%
  
  9
  
  MEPEA
  
  3-Methoxy-4-ethoxyph...
  
  83.2%
  
  10
  
  3,4-HHMA
  
  83.1%
  
  11
  
  1-(2,5-Dimethoxyphen...
  
  82.9%
  
  12
  
  5-it
  
  5-API
  
  5-IT
  
  82.9%
  
  13
  
  5,6-MDAT
  
  82.9%
  
  14
  
  Chlorphentermine
  
  Chlorphentermine
  
  Chlorphentermine
  
  82.9%
  
  15
  
  IBF5MAP
  
  IBF5MAP
  
  82.9%
  
  16
  
  4-APB
  
  82.9%
  
  17
  
  5-apdb
  
  5-APDB
  
  82.9%
  
  18
  
  α,α-Me-PMPEA
  
  82.3%
  
  19
  
  MTAI
  
  81.1%
- 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
  
  α-Isosafrole
  
  β-Isosafrole
  
  Isosafrole
  
  2
  
  2Me3Ph glycidate
  
  3
  
  β-HO-2-M-5-MeA
  
  4
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.2%
  
  5
  
  Tryptophol
  
  88.0%
  
  6
  
  β,3,4-TMPEA
  
  87.2%
  
  7
  
  BODM
  
  87.1%
- 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
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  2
  
  4-fea
  
  4-FEA
  
  3
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  4
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  40.2%
  
  5
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  40.2%
  
  6
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  40.2%
  
  7
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  40.2%
  
  8
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  40.1%
  
  9
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  40.1%
  
  10
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  40.1%
  
  11
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  40.1%
  
  12
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  40.1%
  
  13
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  40.1%
  
  14
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  40.1%
  
  15
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  40.0%
  
  16
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  40.0%
  
  17
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  40.0%
  
  18
  
  2-FA
  
  2-fa
  
  2-FA
  
  2-FA
  
  2-Fluoroamphetamine
  
  39.8%
  
  19
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  39.7%
  
  20
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  39.6%
  
  21
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.5%
  
  22
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.4%
  
  23
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.4%
  
  24
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.9%
  
  25
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.4%
  
  26
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  38.4%
  
  27
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.4%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  38.3%
  
  29
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  38.3%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.8%
- 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

O-Dealkylation

Product:

InChI=1S/C10H13NO/c1...

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

Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring

Product:

InChI=1S/C11H15NO2/c...

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

Reactions that metabolism produce from this molecule

O-Dealkylation

Product:

InChI=1S/C10H13NO/c1...

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

Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring

Product:

InChI=1S/C11H15NO2/c...

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

MMAI

MMAI

Similarities

4-MeO-N,α,3-Me-PEA

3-MeO-N,α,4-Me-PEA

N-Methyl DOI

2-TOM

5-TOM

N-Me-4C-T-7

2-MeO-N,α,4-Me-PEA

4C-T

4C-2,3-DMPEA

METHYL-DOB

Methyl-DOB

N-Me-3,5-DMA

N-Me-TMA-3

ψ-ALEPH

METHYL-TMA

METHYL-TMA-6

N-Me-4C-T-2

N-Me-2,6-DMA

DMMA

Methyl-DMA

2,4-DMMA

3,4-DiMeO-MA

Dimethoxymethampheta...

METHYL-TMA-2

N-Me-2,3-DMA

aleph

ALEPH

Aleph (psychedelic)

ORTHO-DOT

Ortho-DOT

META-DOT

Meta-DOT

BEATRICE

Beatrice (psychedeli...

N-Me-ALEPH-7

N-Me-ALEPH-2

N-Me-4C-T

N-Me-ALEPH

2,4-DMA

N-HO-2C-D

AMMI

1-Aminomethyl-5-meth...

4-mta

4-MTA

(S)-2-amino-1-(4-met...

4-Methylthioamphetam...

N-Et-PCA

4-MeNH-MA

β,N-Me-4-MPEA

6-(2-Aminopropyl)-2H...

MEPEA

3-Methoxy-4-ethoxyph...

3,4-HHMA

1-(2,5-Dimethoxyphen...

5-it

5-API

5-IT

5,6-MDAT

Chlorphentermine

Chlorphentermine

Chlorphentermine

IBF5MAP

IBF5MAP

4-APB

5-apdb

5-APDB

α,α-Me-PMPEA

MTAI

α-Isosafrole

β-Isosafrole

Isosafrole

2Me3Ph glycidate

β-HO-2-M-5-MeA

2-ADN

2-Amino-1,2-dihydron...

Tryptophol

β,3,4-TMPEA