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

2C-G-4

2

TMPEA

2,4,5-Trimethoxyphen...

3

2C-G-5

4

2C-D

2c-d

2C-D

2C-D

2C-D

49.1%

5

3-Cl-4,5-DMPEA

49.1%

6

2C-G-1

49.1%

7

TMPEA-4

49.1%

8

3,5-DMPEA

49.1%

9

Mescaline

mescaline

4-Trideuteromescalin...

β,β-Dideuteromescali...

Mescaline

3,5-Di(trideutero)me...

2,6-Dideuteromescali...

α,α-Dideuteromescali...

α,β-Dideuteromescali...

Mescaline

Mescaline

MESCALINE

4-D (psychedelic)

Beta-D

Mescaline

49.1%

10

DMPEA

3,4-Dimethoxypheneth...

49.1%

11

DESOXY

DESOXY

49.0%

12

Jimscaline

(R)-(+)-(4,5,6-trime...

Jimscaline

49.0%

13

2C-O-7

49.0%

14

2-Fluoroescaline

49.0%

15

2C-PYR

49.0%

16

2C-MOM

49.0%

17

MP

Metaproscaline

49.0%

18

Proscaline

proscaline

Proscaline

Proscaline

Proscaline

49.0%

19

2C-G-3

49.0%

20

2C-G-2

49.0%

21

Hemi-flyscaline

49.0%

22

2C-O-2

49.0%

23

homo-Mescaline

49.0%

24

ME

Metaescaline

49.0%

25

Escaline

escaline

Escaline

Escaline

Escaline

49.0%

26

N-cPr-M

49.0%

27

2C-T-8

2C-T-8

49.0%

28

N-CPM-M

48.9%

29

2C-CP

2C-CP

48.8%
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
  
  Proscaline
  
  proscaline
  
  Proscaline
  
  Proscaline
  
  Proscaline
  
  2
  
  5-TASB
  
  3
  
  2C-T-16
  
  2C-T-16
  
  4
  
  N-[1-(2H-1,3-Benzodi...
  
  83.8%
  
  5
  
  4-TASB
  
  83.8%
  
  6
  
  G-N
  
  83.8%
  
  7
  
  PHAT
  
  83.7%
  
  8
  
  Harmaline
  
  Harmaline
  
  Harmaline
  
  83.7%
  
  9
  
  3C-TFE
  
  83.7%
  
  10
  
  5-MeO-α-methyl-iso-D...
  
  AAZ-A-154
  
  83.5%
  
  11
  
  N,N-Me-DOM
  
  83.4%
  
  12
  
  3-TE
  
  83.2%
  
  13
  
  TP
  
  Thioproscaline
  
  83.1%
  
  14
  
  4C-T
  
  82.9%
  
  15
  
  3C-P
  
  3c-p
  
  3C-P
  
  3C-P
  
  82.6%
  
  16
  
  3C-AL
  
  3C-AL
  
  81.7%
  
  17
  
  Methallylescaline
  
  methallylescaline
  
  Methallylescaline
  
  Méthallylescaline
  
  Methallylescaline
  
  81.1%
  
  18
  
  Buscaline
  
  Buscaline
  
  80.6%
  
  19
  
  Isobuscaline
  
  80.5%
- 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
  
  2-Bromosafrole
  
  2
  
  β-HO-2-M-5-MeA
  
  3
  
  2Me3Ph glycidate
  
  4
  
  Deterenol
  
  Deterenol
  
  88.6%
  
  5
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  88.6%
  
  6
  
  N-Me-DME
  
  88.6%
  
  7
  
  3′-F-4-MAR
  
  88.6%
  
  8
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.6%
  
  9
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.5%
  
  10
  
  1-(2-Methoxy-5-methy...
  
  88.5%
  
  11
  
  β,3,4-TMPEA
  
  88.4%
  
  12
  
  2,3-HMeMMPEA
  
  88.3%
  
  13
  
  4F-MAR
  
  4'-Fluoro-4-methylam...
  
  88.3%
- 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
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  2
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  3
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  4
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  39.7%
  
  5
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.7%
  
  6
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.7%
  
  7
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  39.7%
  
  8
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.7%
  
  9
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.7%
  
  10
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.7%
  
  11
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  39.6%
  
  12
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.6%
  
  13
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  39.5%
  
  14
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  39.5%
  
  15
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.5%
  
  16
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  39.3%
  
  17
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.3%
  
  18
  
  4-fea
  
  4-FEA
  
  39.3%
  
  19
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.1%
  
  20
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.1%
  
  21
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  39.0%
  
  22
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  39.0%
  
  23
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.5%
  
  24
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.3%
  
  25
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.3%
  
  26
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.2%
  
  27
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  38.2%
  
  28
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  38.2%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.2%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.0%
- 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/C16H23NO4/c...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C14H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C13H19NO3/c...

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

O-Dealkylation

Product:

Metabolite: InChI=1S/C10H15...

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

O-Dealkylation

Product:

Metabolite: InChI=1S/C4H6O/...

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

Hydroxylation of alicyclic secondary carbon

Product:

InChI=1S/C14H21NO4/c...

Enzymes: CYP2B6

Hydroxylation of alicyclic secondary carbon

Product:

InChI=1S/C14H21NO4/c...

Enzymes: CYP2B6

Reactions that metabolism produce from this molecule

N-Acetylation of aralkylamine

Product:

InChI=1S/C16H23NO4/c...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C14H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C13H19NO3/c...

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

O-Dealkylation

Product:

Metabolite: InChI=1S/C10H15...

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

O-Dealkylation

Product:

Metabolite: InChI=1S/C4H6O/...

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

Hydroxylation of alicyclic secondary carbon

Product:

InChI=1S/C14H21NO4/c...

Enzymes: CYP2B6

Hydroxylation of alicyclic secondary carbon

Product:

InChI=1S/C14H21NO4/c...

Enzymes: CYP2B6

cyclopropylmescaline

Cyclopropylmescaline

Cyclopropylmescaline

Similarities

2C-G-4

TMPEA

2,4,5-Trimethoxyphen...

2C-G-5

2C-D

2c-d

2C-D

2C-D

2C-D

3-Cl-4,5-DMPEA

2C-G-1

TMPEA-4

3,5-DMPEA

Mescaline

mescaline

4-Trideuteromescalin...

β,β-Dideuteromescali...

Mescaline

3,5-Di(trideutero)me...

2,6-Dideuteromescali...

α,α-Dideuteromescali...

α,β-Dideuteromescali...

Mescaline

Mescaline

MESCALINE

4-D (psychedelic)

Beta-D

Mescaline

DMPEA

3,4-Dimethoxypheneth...

DESOXY

DESOXY

Jimscaline

(R)-(+)-(4,5,6-trime...

Jimscaline

2C-O-7

2-Fluoroescaline

2C-PYR

2C-MOM

MP

Metaproscaline

Proscaline

proscaline

Proscaline

Proscaline

Proscaline

2C-G-3

2C-G-2

Hemi-flyscaline

2C-O-2

homo-Mescaline

ME

Metaescaline

Escaline

escaline

Escaline

Escaline

Escaline

N-cPr-M

2C-T-8

2C-T-8

N-CPM-M

2C-CP

2C-CP

Proscaline

proscaline

Proscaline

Proscaline

Proscaline

5-TASB

2C-T-16

2C-T-16

N-[1-(2H-1,3-Benzodi...

4-TASB

G-N

PHAT