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

2,3,4-MBM

2

2,3,4-BMM

3

ψ-2C-B

4

DESMETHYL

49.2%

5

2C-H

2C-H

2C-H

49.2%

6

2,4-DMPEA

49.2%

7

2C-F

2C-F

49.2%

8

DMPEA

3,4-Dimethoxypheneth...

49.2%

9

2,3,5-MMB

49.2%

10

2,4,6-BMM

49.2%

11

2-Cl-3,4-DMPEA

49.2%

12

2C-T-33

49.2%

13

4-Br-3,5-DMPEA

49.2%

14

SB-237376

Check on drugmap

49.2%

15

3,4,5-BMM

49.2%

16

3-Cl-4,5-DMPEA

49.2%

17

Dimetonitazene

49.2%

18

2C-C

2c-c

2C-C

2C-C

2C-C

49.2%

19

2-Cl-4,5-DMPEA

49.2%

20

2-Br-4,5-DMPEA

49.2%

21

5-Br-2,4-DMPEA

49.2%

22

2C-B

2c-b

2C-B

2-CB

2C-B

2,5-dimethoxy-4-brom...

2C-B

49.2%

23

BRL-32872A

Check on drugmap

49.2%

24

BON

49.0%

25

4C-N

49.0%

26

25N-NBOMe

25n-nbome

25N-NBOMe

25N-NBOMe

25N-NBOMe

49.0%

27

3-DON

49.0%

28

don

DON

2,5-Dimethoxy-4-nitr...

49.0%

29

o-DON

49.0%
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-(2H-1,3-Benzodioxo...
  
  2
  
  BO3MIP
  
  3
  
  MDMA
  
  mdma
  
  MDMA
  
  (2S)-1-(2H-1,3-Benzo...
  
  (2R)-1-(2H-1,3-Benzo...
  
  3,4-Methylenedioxyme...
  
  MDMA
  
  Methylenedioxymetham...
  
  MDMA
  
  4
  
  2-(6-Iodo-2H-1,3-ben...
  
  84.3%
  
  5
  
  MDA NS
  
  84.3%
  
  6
  
  2-(7-Chloro-2H-1,3-b...
  
  84.3%
  
  7
  
  Ritalinic acid
  
  Ritalinic acid
  
  84.2%
  
  8
  
  TMA-2
  
  tma-2
  
  TMA-2
  
  TMA-2
  
  84.2%
  
  9
  
  bk-2c-i
  
  bk-2C-I
  
  84.2%
  
  10
  
  Hemi-flyscaline
  
  84.2%
  
  11
  
  2,3,4-MBM
  
  84.2%
  
  12
  
  2-Me-MDA
  
  2-Methyl-MDA
  
  84.2%
  
  13
  
  2,4,6-BMM
  
  84.1%
  
  14
  
  2C-O-2
  
  84.0%
  
  15
  
  3,4-MD-PM
  
  Methylenedioxyphenme...
  
  83.9%
  
  16
  
  Βk-2C-B
  
  bk-2c-b
  
  bk-2C-B
  
  Βk-2C-B
  
  83.8%
  
  17
  
  2-(4,7-Dimethoxy-2H-...
  
  83.8%
  
  18
  
  MDMAR
  
  MDMAR
  
  83.7%
  
  19
  
  4-EFMC
  
  83.6%
- 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
  
  2Me3Ph glycidate
- 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
  
  4-ho-mpmi
  
  Lucigenol
  
  4-HO-MPMI
  
  2
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  3
  
  2-Fluorodeschloroket...
  
  2-fdck
  
  2-FDCK
  
  2-Fluorodeschloroket...
  
  2-Fluorodeschloroket...
  
  4
  
  MDPV
  
  mdpv
  
  MDPV
  
  Methylenedioxypyrova...
  
  MDPV
  
  Methylenedioxypyrova...
  
  36.1%
  
  5
  
  1cP-AL-LAD
  
  1-(Cyclopropanecarbo...
  
  1cP-AL-LAD
  
  36.1%
  
  6
  
  Creatine
  
  Creatine
  
  Creatine ALS-08
  
  36.0%
  
  7
  
  methylmorphenate
  
  Methylmorphenate
  
  36.0%
  
  8
  
  nefiracetam
  
  Nefiracetam
  
  Nefiracetam
  
  36.0%
  
  9
  
  Ketamine
  
  ketamine
  
  Ketamine
  
  Ketamine
  
  Kétamine
  
  Ketamine
  
  Ketamine
  
  Arketamine
  
  Esketamine
  
  36.0%
  
  10
  
  d2pm
  
  D2PM
  
  Diphenylprolinol
  
  36.0%
  
  11
  
  4-HO-EPT
  
  4-ho-ept
  
  4-HO-EPT
  
  4-HO-EPT
  
  4-HO-EPT
  
  35.9%
  
  12
  
  SAM-e
  
  Ademetionine
  
  35.9%
  
  13
  
  A-PHP
  
  alpha-php
  
  α-PHP
  
  A-PHP
  
  Alpha-Pyrrolidinohex...
  
  35.9%
  
  14
  
  nitrazolam
  
  Nitrazolam
  
  Nitrazolam
  
  35.9%
  
  15
  
  a-pvt
  
  α-PVT
  
  Alpha-Pyrrolidinopen...
  
  35.9%
  
  16
  
  Theanine
  
  l-theanine
  
  L-Theanine
  
  Théanine
  
  Theanine
  
  35.9%
  
  17
  
  6-eapb
  
  6-EAPB
  
  35.9%
  
  18
  
  phentermine
  
  Phentermine
  
  Phentermine
  
  Phentermine
  
  Phentermine
  
  35.9%
  
  19
  
  3-Cl-PCP
  
  3-Cl-PCP
  
  3-Chloro-PCP
  
  35.9%
  
  20
  
  N-Methyl-Cyclazodone
  
  N-Methylcyclazodone
  
  35.9%
  
  21
  
  Bromo-DragonFLY
  
  bromo-dragonfly
  
  DOB-dragonFLY
  
  Bromo-DragonFLY
  
  Bromo-DragonFLY
  
  35.9%
  
  22
  
  mexamine
  
  5-MeO-T
  
  5-METHOXYTRYPTAMINE
  
  5-Methoxytryptamine
  
  35.9%
  
  23
  
  4-fluoropentedrone
  
  4F-Pentedrone
  
  35.9%
  
  24
  
  Desomorphine
  
  Desomorphine
  
  Desomorphine
  
  Desomorphine
  
  35.9%
  
  25
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  35.7%
  
  26
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  35.7%
  
  27
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  35.5%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  35.4%
  
  29
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  35.4%
  
  30
  
  4-ho-mcpt
  
  35.1%
- 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

Nitroreduction of nitroarene to hydroxylamine

Product:

InChI=1S/C10H16N2O3/...

Enzymes: EC 1.6.2.4

N-Acetylation of aralkylamine

Product:

Metabolite: InChI=1S/C12H16...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C10H14N2O5/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C9H12N2O4/c...

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

O-Dealkylation

Product:

InChI=1S/C9H12N2O4/c...

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

Nitroreduction of nitroarene to nitrosoarene

Product:

InChI=1S/C10H14N2O3/...

Enzymes: Bacterial oxygen-insensitive NADPH nitroreductase

Reactions that metabolism produce from this molecule

Nitroreduction of nitroarene to hydroxylamine

Product:

InChI=1S/C10H16N2O3/...

Enzymes: EC 1.6.2.4

N-Acetylation of aralkylamine

Product:

Metabolite: InChI=1S/C12H16...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C10H14N2O5/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C9H12N2O4/c...

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

O-Dealkylation

Product:

InChI=1S/C9H12N2O4/c...

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

Nitroreduction of nitroarene to nitrosoarene

Product:

InChI=1S/C10H14N2O3/...

Enzymes: Bacterial oxygen-insensitive NADPH nitroreductase

2c-n

2C-N

2C-N

Similarities

2,3,4-MBM

2,3,4-BMM

ψ-2C-B

DESMETHYL

2C-H

2C-H

2C-H

2,4-DMPEA

2C-F

2C-F

DMPEA

3,4-Dimethoxypheneth...

2,3,5-MMB

2,4,6-BMM

2-Cl-3,4-DMPEA

2C-T-33

4-Br-3,5-DMPEA

SB-237376

3,4,5-BMM

3-Cl-4,5-DMPEA

Dimetonitazene

2C-C

2c-c

2C-C

2C-C

2C-C

2-Cl-4,5-DMPEA

2-Br-4,5-DMPEA

5-Br-2,4-DMPEA

2C-B

2c-b

2C-B

2-CB

2C-B

2,5-dimethoxy-4-brom...

2C-B

BRL-32872A

BON

4C-N

25N-NBOMe

25n-nbome

25N-NBOMe

25N-NBOMe

25N-NBOMe

3-DON

don

DON

2,5-Dimethoxy-4-nitr...

o-DON

2-(2H-1,3-Benzodioxo...

BO3MIP

MDMA

mdma

MDMA

(2S)-1-(2H-1,3-Benzo...

(2R)-1-(2H-1,3-Benzo...

3,4-Methylenedioxyme...

MDMA

Methylenedioxymetham...

MDMA

2-(6-Iodo-2H-1,3-ben...

MDA NS

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

Ritalinic acid

Ritalinic acid

TMA-2

tma-2

TMA-2

TMA-2

bk-2c-i

bk-2C-I

Hemi-flyscaline

2,3,4-MBM

2-Me-MDA

2-Methyl-MDA

2,4,6-BMM