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

bk-6-MAPB

2

4-Methoxycathinone

3

3,4-DMMC

3,4-Dimethylmethcath...

4

NRG-3

Check on isomerdesign

BMAPN

Check on wiki

49.0%

5

mpa

2-MeO-MA

Methoxyphenamine

Methoxyphenamine

49.0%

6

3-BMC

49.0%

7

4-BMC

4-Bromomethcathinone

49.0%

8

3-Methylflephedrone

49.0%

9

4-Cl-3-MMC

4-Cl-3-MMC

49.0%

10

4-Methylbuphedrone

Check on wiki

49.0%

11

3-MeO-MA

3-Methoxymethampheta...

49.0%

12

3-fmc

3-FMC

3-Fluoromethcathinon...

49.0%

13

4-fmc

4-FMC

Flephedrone

49.0%

14

4-Methylbuphedrone

49.0%

15

PMMA

4-MeO-MA

Para-Methoxy-N-methy...

49.0%

16

2-HO-N-Me-5-EA-βk

49.0%

17

3-cmc

3-CMC

3-CMC

3-Chloromethcathinon...

49.0%

18

4-cmc

4-CMC

4-CMC

4-Chloromethcathinon...

49.0%

19

Methcathinone

Methcathinone

Methcathinone

49.0%

20

4-emc

4-EMC

4-Ethylmethcathinone

48.9%

21

2-MMC

2-mmc

2-MMC

2-MMC

2-Methylmethcathinon...

48.9%

22

Mexedrone

mexedrone

Mexedrone

Mexedrone

Mexedrone

48.9%

23

2,5-DMMA-βk

48.9%

24

3-Hydroxy-4-methoxym...

48.9%

25

4-HO-3-MMC

48.9%

26

3-MMC

3-mmc

3-MMC

3-MMC

3-Methylmethcathinon...

48.9%

27

Mephedrone

mephedrone

4-MMC

Mephedrone

4-MMC / Méphédrone

Mephedrone

48.8%

28

2-MeOMC

48.5%

29

3-meomc

3-MeOMC

48.2%
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
  
  MTC
  
  2
  
  N-Me-DMPEA-3
  
  3
  
  HOPP
  
  4
  
  N-HO-PMA
  
  82.8%
  
  5
  
  2,4-HMA
  
  82.8%
  
  6
  
  3-Me-MA
  
  Metaphedrine
  
  82.7%
  
  7
  
  2-(4-Bromophenyl)cyc...
  
  82.7%
  
  8
  
  PMA
  
  4-Methoxyamphetamine
  
  Beta-methoxyamphetam...
  
  Para-Methoxyamphetam...
  
  82.7%
  
  9
  
  N-Methylhomoveratryl...
  
  82.6%
  
  10
  
  6-APDB
  
  6-apdb
  
  6-APDB
  
  6-APDB
  
  6-APDB
  
  82.5%
  
  11
  
  β-HO-N,3,4,5-Me-PEA
  
  82.5%
  
  12
  
  5-MMPA
  
  5-Methylmethiopropam...
  
  82.5%
  
  13
  
  Eugenol
  
  Eugenol
  
  Eugenol
  
  82.4%
  
  14
  
  5-MeO-AI
  
  MEAI
  
  82.4%
  
  15
  
  β,2-HO-5-EA
  
  82.2%
  
  16
  
  4-MeNH-MA
  
  82.2%
  
  17
  
  3-meomc
  
  3-MeOMC
  
  82.1%
  
  18
  
  4-Me-MA
  
  Mephedrine
  
  81.9%
  
  19
  
  4-BMC
  
  4-Bromomethcathinone
  
  81.6%
- 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
  
  Pargyline
  
  Pargyline
  
  Pargyline
- 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
  
  25H-NBOMe
  
  25h-nbome
  
  25H-NBOMe
  
  25H-NBOMe
  
  2
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  3
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  4
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.0%
  
  5
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  39.0%
  
  6
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  38.9%
  
  7
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  38.8%
  
  8
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  38.7%
  
  9
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  38.6%
  
  10
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  38.5%
  
  11
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.5%
  
  12
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.4%
  
  13
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  38.3%
  
  14
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  38.3%
  
  15
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  38.3%
  
  16
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  38.3%
  
  17
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  38.3%
  
  18
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  38.3%
  
  19
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  38.3%
  
  20
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  38.3%
  
  21
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.3%
  
  22
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  37.5%
  
  23
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  36.7%
  
  24
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  36.5%
  
  25
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.2%
  
  26
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.2%
  
  27
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  36.1%
  
  28
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  36.0%
  
  29
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  35.9%
  
  30
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  35.9%
- 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

Reduction of carbonyl

Product:

InChI=1S/C11H17NO2/c...

Enzymes: EC 1.1.1.184

O-Dealkylation

Product:

Metabolite: InChI=1S/C10H13...

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

2-Hydroxylation of 1,4-disubstituted benzene

Product:

InChI=1S/C11H15NO3/c...

Enzymes: CYP1A2

Hydroxylation of terminal methyl

Product:

InChI=1S/C11H15NO3/c...

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

Terminal desaturation

Product:

InChI=1S/C11H13NO2/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C10H10...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: Methylamine

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

N-Dealkylation of acyclic secondary amine

Product:

InChI=1S/C10H13NO2/c...

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

Reactions that metabolism produce from this molecule

Reduction of carbonyl

Product:

InChI=1S/C11H17NO2/c...

Enzymes: EC 1.1.1.184

O-Dealkylation

Product:

Metabolite: InChI=1S/C10H13...

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

2-Hydroxylation of 1,4-disubstituted benzene

Product:

InChI=1S/C11H15NO3/c...

Enzymes: CYP1A2

Hydroxylation of terminal methyl

Product:

InChI=1S/C11H15NO3/c...

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

Terminal desaturation

Product:

InChI=1S/C11H13NO2/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C10H10...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: Methylamine

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

N-Dealkylation of acyclic secondary amine

Product:

InChI=1S/C10H13NO2/c...

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

methedrone

Methedrone

Methedrone

Similarities

bk-6-MAPB

4-Methoxycathinone

3,4-DMMC

3,4-Dimethylmethcath...

NRG-3

BMAPN

mpa

2-MeO-MA

Methoxyphenamine

Methoxyphenamine

3-BMC

4-BMC

4-Bromomethcathinone

3-Methylflephedrone

4-Cl-3-MMC

4-Cl-3-MMC

4-Methylbuphedrone

3-MeO-MA

3-Methoxymethampheta...

3-fmc

3-FMC

3-Fluoromethcathinon...

4-fmc

4-FMC

Flephedrone

4-Methylbuphedrone

PMMA

4-MeO-MA

Para-Methoxy-N-methy...

2-HO-N-Me-5-EA-βk

3-cmc

3-CMC

3-CMC

3-Chloromethcathinon...

4-cmc

4-CMC

4-CMC

4-Chloromethcathinon...

Methcathinone

Methcathinone

Methcathinone

4-emc

4-EMC

4-Ethylmethcathinone

2-MMC

2-mmc

2-MMC

2-MMC

2-Methylmethcathinon...

Mexedrone

mexedrone

Mexedrone

Mexedrone

Mexedrone

2,5-DMMA-βk

3-Hydroxy-4-methoxym...

4-HO-3-MMC

3-MMC

3-mmc

3-MMC

3-MMC

3-Methylmethcathinon...

Mephedrone

mephedrone

4-MMC

Mephedrone

4-MMC / Méphédrone

Mephedrone

2-MeOMC

3-meomc

3-MeOMC

MTC

N-Me-DMPEA-3

HOPP

N-HO-PMA

2,4-HMA