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

B-PLY

2

2C-PLY

3

EDPEA

4

Barucainide

Check on drugmap

49.3%

5

2-(7-Chloro-2H-1,3-b...

49.3%

6

IBF5AP

49.3%

7

Hemi-flyscaline

49.3%

8

DOB-5-hemiFLY

49.3%

9

DOB-FLY

DOB-FLY

49.3%

10

2,3,5-BMM

49.2%

11

2C-I-FLY

49.2%

12

2C-EF-FLY

49.2%

13

2C-T-7-FLY

49.2%

14

2C-C-FLY

49.2%

15

2C-B-PLY

2C-B-BUTTERFLY

49.2%

16

2,3,5-MBM

49.2%

17

2C-FLY

49.2%

18

Flyscaline

49.2%

19

5-AEDB

49.2%

20

1-(4-Bromo-7,8-dihyd...

49.2%

21

2c-b-fly-nbome

25B-FLY-NBOMe

2CBFly-NBOMe

49.2%

22

2C-E-FLY

2C-E-FLY

49.2%

23

2C-B-FLY-NB2OEt5Cl

49.2%

24

1-Methyl-4,5-DHP-T

CP-132,484

49.2%

25

2C-D-FLY

49.2%

26

6-NO2-IBF5AP

49.2%

27

2C-B-FLY

2c-b-fly

2C-B-FLY

2C-B-FLY

2C-B-FLY

49.2%

28

2C-B-5-hemiFLY

49.1%

29

6-C-IBF5AP

48.9%

30

6-B-IBF5AP

46.3%
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
  
  PHEA
  
  2
  
  5-HO-AMT
  
  alpha-methyl-5-HT
  
  Alpha-Methylserotoni...
  
  3
  
  2-Br-5-MA
  
  4
  
  DMMDA-2
  
  DMMDA-2
  
  84.0%
  
  5
  
  2,5-DMMA-βk
  
  84.0%
  
  6
  
  4-fea
  
  4-FEA
  
  84.0%
  
  7
  
  2CD-2ETO
  
  83.9%
  
  8
  
  2-Methyl-3-phenylpip...
  
  2-Methyl-3-phenylpip...
  
  83.8%
  
  9
  
  α-Me-DESMETHYL
  
  83.8%
  
  10
  
  5-DES-Me-DOM
  
  83.8%
  
  11
  
  β-Me-2-MMA
  
  83.7%
  
  12
  
  N,N-Me-3-MA
  
  83.7%
  
  13
  
  bk-5-MAPB
  
  83.7%
  
  14
  
  2,5-MH-MMA
  
  83.7%
  
  15
  
  4-HO-AMT
  
  4-HO-αMT
  
  83.7%
  
  16
  
  3-APB
  
  83.6%
  
  17
  
  5-Me-2,3-DOM
  
  83.5%
  
  18
  
  5-HO-NMT
  
  83.0%
  
  19
  
  5-Me-MDA
  
  5-Methyl-MDA
  
  82.9%
- 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
  
  MDHH-4
  
  2
  
  2,5-MH-MMA
  
  3
  
  1-(2-Methoxy-5-methy...
  
  4
  
  Deterenol
  
  Deterenol
  
  88.5%
  
  5
  
  2,6-DMA
  
  88.5%
  
  6
  
  2Me3Ph glycidate
  
  88.4%
  
  7
  
  BODM
  
  88.4%
  
  8
  
  DESOXY
  
  DESOXY
  
  88.4%
  
  9
  
  β-HO,Me-2,5-DMPEA
  
  88.3%
  
  10
  
  2C-TMA-6
  
  88.3%
  
  11
  
  N-Me-DME
  
  88.3%
  
  12
  
  1-(3,5-Dimethoxyphen...
  
  88.3%
  
  13
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  87.9%
  
  14
  
  1-(2,6-Dimethoxyphen...
  
  87.9%
  
  15
  
  β,3,4-TMPEA
  
  87.9%
  
  16
  
  BO3MM
  
  87.7%
- 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
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  2
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  3
  
  Ibogaine
  
  Tabernanthe iboga (b...
  
  ibogaine
  
  Ibogaine
  
  Epiibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  4
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  39.0%
  
  5
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.0%
  
  6
  
  Fentanyl
  
  fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  39.0%
  
  7
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  38.9%
  
  8
  
  AB-FUBINACA
  
  ab-fubinaca
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  38.9%
  
  9
  
  allobarbital
  
  Allobarbital
  
  Allobarbital
  
  38.8%
  
  10
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.8%
  
  11
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  38.8%
  
  12
  
  5-MeO-DiPT
  
  5-meo-dipt
  
  5-MeO-DIPT
  
  5-MeO-DiPT
  
  5-Methoxy-N,N-diisop...
  
  38.7%
  
  13
  
  4-fpp
  
  pFPP
  
  Para-Fluorophenylpip...
  
  38.7%
  
  14
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  38.7%
  
  15
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  38.7%
  
  16
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  38.7%
  
  17
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  38.6%
  
  18
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  38.5%
  
  19
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.3%
  
  20
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.2%
  
  21
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.2%
  
  22
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.2%
  
  23
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  38.2%
  
  24
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.1%
  
  25
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.9%
  
  26
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.9%
  
  27
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  37.9%
  
  28
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  37.2%
  
  29
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.7%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.4%
- 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

Aromatic OH-glucuronidation

Product:

InChI=1S/C16H21N3O7/...

Enzymes: EC 2.4.1.17

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C10H13N3O2/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C10H13N3O2/...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C10H13N3O2/...

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

Terminal desaturation

Product:

InChI=1S/C10H11N3O/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Reactions that metabolism produce from this molecule

Aromatic OH-glucuronidation

Product:

InChI=1S/C16H21N3O7/...

Enzymes: EC 2.4.1.17

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C10H13N3O2/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C10H13N3O2/...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C10H13N3O2/...

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

Terminal desaturation

Product:

InChI=1S/C10H11N3O/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

AL-34662

1-((R)-2-aminopropyl...

1-((R)-2-aminopropyl...

AL-34662

Similarities

B-PLY

2C-PLY

EDPEA

Barucainide

2-(7-Chloro-2H-1,3-b...

IBF5AP

Hemi-flyscaline

DOB-5-hemiFLY

DOB-FLY

DOB-FLY

2,3,5-BMM

2C-I-FLY

2C-EF-FLY

2C-T-7-FLY

2C-C-FLY

2C-B-PLY

2C-B-BUTTERFLY

2,3,5-MBM

2C-FLY

Flyscaline

5-AEDB

1-(4-Bromo-7,8-dihyd...

2c-b-fly-nbome

25B-FLY-NBOMe

2CBFly-NBOMe

2C-E-FLY

2C-E-FLY

2C-B-FLY-NB2OEt5Cl

1-Methyl-4,5-DHP-T

CP-132,484

2C-D-FLY

6-NO2-IBF5AP

2C-B-FLY

2c-b-fly

2C-B-FLY

2C-B-FLY

2C-B-FLY

2C-B-5-hemiFLY

6-C-IBF5AP

6-B-IBF5AP

PHEA

5-HO-AMT

alpha-methyl-5-HT

Alpha-Methylserotoni...

2-Br-5-MA

DMMDA-2

DMMDA-2

2,5-DMMA-βk

4-fea

4-FEA

2CD-2ETO

2-Methyl-3-phenylpip...

2-Methyl-3-phenylpip...

α-Me-DESMETHYL

5-DES-Me-DOM

β-Me-2-MMA

N,N-Me-3-MA

bk-5-MAPB

2,5-MH-MMA

4-HO-AMT

4-HO-αMT

3-APB

5-Me-2,3-DOM

5-HO-NMT

5-Me-MDA

5-Methyl-MDA

MDHH-4

2,5-MH-MMA

1-(2-Methoxy-5-methy...

Deterenol

Deterenol

2,6-DMA

2Me3Ph glycidate

BODM

DESOXY