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

homo-DMA

2

5,2,3-DOET

3

3,4,5-DOET

4

4C-2-MPEA

48.9%

5

2,4,5-DOET

48.9%

6

doet

DOET

1-(4-ethyl-2,5-dimet...

2,5-Dimethoxy-4-ethy...

48.9%

7

5,2,4-DOET

48.9%

8

4C-3-MPEA

48.9%

9

2,4-DMA

48.9%

10

2,5-DMA

2,5-DMA

1-(2,5-dimethoxyphen...

48.9%

11

4C-P

48.9%

12

4C-B

4C-B

48.8%

13

APM

48.8%

14

4C-HM

48.8%

15

MEA

48.8%

16

EMA

48.8%

17

4C-O-2

48.8%

18

4C-NH2

48.8%

19

AEM

Α-Ethylmescaline

48.8%

20

4C-TMPEA-3

48.8%

21

4C-HO

48.8%

22

α-Et-4-MeO-3-Me-PEA

48.8%

23

4C-TMPEA-6

48.8%

24

4C-O

48.8%

25

4C-E

48.8%

26

4C-C

48.8%

27

4C-D

4C-D

Ariadne (drug)

48.7%

28

4C-DMPEA

48.3%

29

4C-2,4-DMPEA

45.9%

30

4C-H

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
  
  dibutylone
  
  Dibutylone
  
  Dibutylone
  
  2
  
  NIPT
  
  3
  
  EMM
  
  EMM (psychedelic)
  
  4
  
  ORTHO-DOB
  
  83.9%
  
  5
  
  N-Me-DCA
  
  83.9%
  
  6
  
  MET
  
  N-Methyl-N-ethyltryp...
  
  83.9%
  
  7
  
  TMeA-2
  
  83.8%
  
  8
  
  6-MBPB
  
  83.7%
  
  9
  
  UWA-101
  
  UWA-101
  
  83.6%
  
  10
  
  6-APT
  
  6-APT
  
  83.5%
  
  11
  
  4-HO-AET
  
  83.5%
  
  12
  
  2,5-DEA-βk
  
  83.4%
  
  13
  
  α-Methyl-NMT
  
  Alpha,N-DMT
  
  83.4%
  
  14
  
  homo-DOM
  
  83.3%
  
  15
  
  α-Methyl-DMT
  
  Α,N,N-Trimethyltrypt...
  
  83.2%
  
  16
  
  5-MeO-aMT
  
  5-meo-amt
  
  5-MeO-AMT
  
  2-(5-Methoxy-1H-indo...
  
  5-MeO-aMT
  
  83.1%
  
  17
  
  Mebfap
  
  83.0%
  
  18
  
  AET
  
  Α-Ethyltryptamine
  
  83.0%
  
  19
  
  6-Fluoro-AMT
  
  6-Fluoro-AMT
  
  80.8%
- 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
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  2
  
  4B-MAR
  
  3
  
  4F-MAR
  
  4'-Fluoro-4-methylam...
  
  4
  
  IM
  
  Isomescaline
  
  88.5%
  
  5
  
  4C-MAR
  
  88.5%
  
  6
  
  3′-F-4-MAR
  
  88.5%
  
  7
  
  Tryptophol
  
  88.5%
  
  8
  
  1-(3,5-Dimethoxyphen...
  
  88.5%
  
  9
  
  β,3,4-TMPEA
  
  88.5%
  
  10
  
  β,N-Me-2-MPEA
  
  88.5%
  
  11
  
  β,N-Me-4-MPEA
  
  88.4%
  
  12
  
  3-MeO-MA
  
  3-Methoxymethampheta...
  
  88.4%
  
  13
  
  N,N-Me-2,5-HMPEA
  
  88.4%
  
  14
  
  25H-NMe
  
  88.4%
  
  15
  
  N-Methylhomoveratryl...
  
  88.4%
  
  16
  
  BODM
  
  88.3%
  
  17
  
  1-(2,6-Dimethoxyphen...
  
  88.3%
  
  18
  
  BO3MM
  
  88.3%
  
  19
  
  N-Me-3,5-DMPEA
  
  88.3%
  
  20
  
  2,3-HMeMMPEA
  
  88.2%
- 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
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  2
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  3
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  4
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  39.9%
  
  5
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  39.8%
  
  6
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  39.8%
  
  7
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  39.6%
  
  8
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.6%
  
  9
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  39.6%
  
  10
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.6%
  
  11
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.6%
  
  12
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.6%
  
  13
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.6%
  
  14
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.6%
  
  15
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  39.5%
  
  16
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.5%
  
  17
  
  4-fea
  
  4-FEA
  
  39.5%
  
  18
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.5%
  
  19
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  39.2%
  
  20
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  39.2%
  
  21
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.1%
  
  22
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.7%
  
  23
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  38.7%
  
  24
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.0%
  
  25
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.0%
  
  26
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  37.9%
  
  27
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.9%
  
  28
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.9%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.6%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.2%
- 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/C11H13FN2O/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H13FN2O/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H13FN2O/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H13FN2O/...

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

Hydroxylation of terminal methyl

Product:

Metabolite: InChI=1S/C11H13...

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

Terminal desaturation

Product:

InChI=1S/C11H11FN2/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Reactions that metabolism produce from this molecule

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C11H13FN2O/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H13FN2O/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H13FN2O/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H13FN2O/...

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

Hydroxylation of terminal methyl

Product:

Metabolite: InChI=1S/C11H13...

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

Terminal desaturation

Product:

InChI=1S/C11H11FN2/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

5-Fluoro-AMT

5-Fluoro-AMT

Similarities

homo-DMA

5,2,3-DOET

3,4,5-DOET

4C-2-MPEA

2,4,5-DOET

doet

DOET

1-(4-ethyl-2,5-dimet...

2,5-Dimethoxy-4-ethy...

5,2,4-DOET

4C-3-MPEA

2,4-DMA

2,5-DMA

2,5-DMA

1-(2,5-dimethoxyphen...

4C-P

4C-B

4C-B

APM

4C-HM

MEA

EMA

4C-O-2

4C-NH2

AEM

Α-Ethylmescaline

4C-TMPEA-3

4C-HO

α-Et-4-MeO-3-Me-PEA

4C-TMPEA-6

4C-O

4C-E

4C-C

4C-D

4C-D

Ariadne (drug)

4C-DMPEA

4C-2,4-DMPEA

4C-H

dibutylone

Dibutylone

Dibutylone

NIPT

EMM

EMM (psychedelic)

ORTHO-DOB

N-Me-DCA

MET

N-Methyl-N-ethyltryp...

TMeA-2

6-MBPB

UWA-101

UWA-101

6-APT

6-APT

4-HO-AET

2,5-DEA-βk

α-Methyl-NMT

Alpha,N-DMT

homo-DOM

α-Methyl-DMT

Α,N,N-Trimethyltrypt...

5-MeO-aMT

5-meo-amt

5-MeO-AMT

2-(5-Methoxy-1H-indo...

5-MeO-aMT

Mebfap

AET

Α-Ethyltryptamine

6-Fluoro-AMT

6-Fluoro-AMT

mpa

2-MeO-MA

Methoxyphenamine

Methoxyphenamine

4B-MAR