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

BMB

Check on isomerdesign

Β-Methyl-2C-B

Check on wiki

2

4-Br-3,5-DMA

4-Bromo-3,5-dimethox...

3

2-Br-3,5-DMA

4

3,2,4-DOB

49.1%

5

2,3,4-DOB

49.1%

6

5H-2C-B

49.1%

7

2,3,6-DOB

49.1%

8

Βk-2C-B

bk-2c-b

bk-2C-B

Βk-2C-B

49.1%

9

5-Br-DESMETHYL

49.1%

10

2C-B-5-EtO

49.1%

11

2CB-2ETO

49.1%

12

3,5-Br-4-MPEA

49.0%

13

2,3,5,6-BMMBA

49.0%

14

2,3,4-MMB

49.0%

15

2C-B

2c-b

2C-B

2-CB

2C-B

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

2C-B

49.0%

16

5-Br-2,4-DMPEA

49.0%

17

2-Br-4,5-DMPEA

49.0%

18

2,3,5-MMB

49.0%

19

2-Bromomescaline

2-Bromomescaline

49.0%

20

3,4,5-BMM

48.9%

21

2,4,6-BMM

48.9%

22

ψ-2C-B

48.9%

23

2,3,6-MBM

48.9%

24

2,3,6-MMB

48.9%

25

4-Br-3,5-DMPEA

48.9%

26

2,3,4-MBM

48.9%

27

2,3,4-BMM

48.9%

28

2,3,6-BMM

48.8%

29

Dibromomescaline

48.8%

30

2,3,5,6-BMMB

46.0%
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
  
  2,3,5-MBM
  
  2
  
  MeOPP
  
  Para-Methoxyphenylpi...
  
  3
  
  MMA
  
  3-Methoxy-4-methylam...
  
  4
  
  Xylopropamine
  
  Xylopropamine
  
  84.3%
  
  5
  
  N-Et-PCA
  
  84.3%
  
  6
  
  Pentorex
  
  Pentorex
  
  84.2%
  
  7
  
  4-APB
  
  84.2%
  
  8
  
  Pentedrone
  
  pentedrone
  
  Pentedrone
  
  Pentedrone
  
  Pentedrone
  
  84.1%
  
  9
  
  4-FMA
  
  4-fma
  
  4-FMA
  
  4-FMA
  
  4-Fluoromethamphetam...
  
  84.1%
  
  10
  
  4-fea
  
  4-FEA
  
  84.1%
  
  11
  
  Amfepramone
  
  Diethylpropion
  
  Amfepramone
  
  Amfepramone
  
  84.1%
  
  12
  
  3-mec
  
  3-MEC
  
  84.1%
  
  13
  
  3-Methylbenzylpipera...
  
  3-Methylbenzylpipera...
  
  84.0%
  
  14
  
  2-Br-6-MA
  
  84.0%
  
  15
  
  3-cmc
  
  3-CMC
  
  3-CMC
  
  3-Chloromethcathinon...
  
  84.0%
  
  16
  
  N-Methylcypenamine
  
  83.6%
  
  17
  
  Cyclohexalamine
  
  83.2%
  
  18
  
  4-MEC
  
  4-mec
  
  4-MEC
  
  4-MEC
  
  4-Methylethcathinone
  
  82.4%
  
  19
  
  4B-MAR
  
  73.7%
- 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
  
  Deterenol
  
  Deterenol
  
  2
  
  1-(2-Methoxy-5-methy...
  
  3
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  4
  
  N-Me-DME
  
  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
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  2
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  3
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  4
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.8%
  
  5
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  39.8%
  
  6
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.8%
  
  7
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.8%
  
  8
  
  Ibogaine
  
  Tabernanthe iboga (b...
  
  ibogaine
  
  Ibogaine
  
  Epiibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  39.7%
  
  9
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  39.7%
  
  10
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  39.6%
  
  11
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  39.6%
  
  12
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.6%
  
  13
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  39.4%
  
  14
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.4%
  
  15
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.4%
  
  16
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.2%
  
  17
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  39.1%
  
  18
  
  4-fea
  
  4-FEA
  
  39.1%
  
  19
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  39.1%
  
  20
  
  5-MeO-DiPT
  
  5-meo-dipt
  
  5-MeO-DIPT
  
  5-MeO-DiPT
  
  5-Methoxy-N,N-diisop...
  
  38.9%
  
  21
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.8%
  
  22
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  38.5%
  
  23
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.5%
  
  24
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.4%
  
  25
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.3%
  
  26
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  38.2%
  
  27
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  38.2%
  
  28
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  37.6%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.3%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.3%
- 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 aromatic carbon ortho to halide group

Product:

InChI=1S/C10H11ClN2O...

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

Hydroxylation of aromatic carbon meta to halide group

Product:

InChI=1S/C10H11ClN2O...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Hydroxylation of methyl carbon adjacent to aliphatic ring

Product:

InChI=1S/C10H11ClN2O...

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

Reactions that metabolism produce from this molecule

Hydroxylation of aromatic carbon ortho to halide group

Product:

InChI=1S/C10H11ClN2O...

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

Hydroxylation of aromatic carbon meta to halide group

Product:

InChI=1S/C10H11ClN2O...

Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

Hydroxylation of methyl carbon adjacent to aliphatic ring

Product:

InChI=1S/C10H11ClN2O...

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

4C-MAR

Similarities

BMB

Β-Methyl-2C-B

4-Br-3,5-DMA

4-Bromo-3,5-dimethox...

2-Br-3,5-DMA

3,2,4-DOB

2,3,4-DOB

5H-2C-B

2,3,6-DOB

Βk-2C-B

bk-2c-b

bk-2C-B

Βk-2C-B

5-Br-DESMETHYL

2C-B-5-EtO

2CB-2ETO

3,5-Br-4-MPEA

2,3,5,6-BMMBA

2,3,4-MMB

2C-B

2c-b

2C-B

2-CB

2C-B

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

2C-B

5-Br-2,4-DMPEA

2-Br-4,5-DMPEA

2,3,5-MMB

2-Bromomescaline

2-Bromomescaline

3,4,5-BMM

2,4,6-BMM

ψ-2C-B

2,3,6-MBM

2,3,6-MMB

4-Br-3,5-DMPEA

2,3,4-MBM

2,3,4-BMM

2,3,6-BMM

Dibromomescaline

2,3,5,6-BMMB

2,3,5-MBM

MeOPP

Para-Methoxyphenylpi...

MMA

3-Methoxy-4-methylam...

Xylopropamine

Xylopropamine

N-Et-PCA

Pentorex

Pentorex

4-APB

Pentedrone

pentedrone

Pentedrone

Pentedrone

Pentedrone

4-FMA

4-fma

4-FMA

4-FMA

4-Fluoromethamphetam...

4-fea

4-FEA

Amfepramone

Diethylpropion

Amfepramone

Amfepramone

3-mec

3-MEC

3-Methylbenzylpipera...

3-Methylbenzylpipera...

2-Br-6-MA

3-cmc

3-CMC

3-CMC

3-Chloromethcathinon...