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

2

PMID25980951-Compoun...

Check on drugmap

3

PSN-101

Check on drugmap

4

MA-2029

Check on drugmap

49.3%

5

Isohexylone

Isohexylone

49.3%

6

Pentylone

pentylone

MDMVP

Pentylone

49.3%

7

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

2,3-Methylenedioxyme...

49.3%

8

HMDMA

49.3%

9

MDMA

mdma

MDMA

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

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

3,4-Methylenedioxyme...

MDMA

Methylenedioxymetham...

MDMA

49.3%

10

5-[2-(Methylamino)pr...

49.3%

11

6-[2-(Methylamino)pr...

49.3%

12

5-MeO-Methylone

Check on isomerdesign

5-Methoxymethylone

Check on wiki

49.3%

13

AZD4818

Check on drugmap

49.3%

14

6-[2-(Methylamino)pr...

49.3%

15

M-ALPHA

1-Methylamino-1-(3,4...

49.3%

16

PMID25980951-Compoun...

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49.3%

17

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

49.3%

18

PMID25980951-Compoun...

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49.3%

19

CWHM-12

Check on drugmap

49.3%

20

PMID22911925C2

Check on drugmap

49.3%

21

Butylone

butylone

Butylone

Butylone

Butylone

49.3%

22

Tezacaftor And Ivaca...

Check on drugmap

49.3%

23

MDTB

49.3%

24

MDBA

49.3%

25

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

49.3%

26

PMID25980951-Compoun...

Check on drugmap

49.3%

27

Methylone

methylone

Methylone

Methylone

Méthylone

Methylone

49.3%

28

MDMP

3,4-Methylenedioxy-N...

49.3%

29

Tertylone

49.2%

30

M-ALPHA-HMCA

0.0%
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
  
  6-Fluoro-AMT
  
  6-Fluoro-AMT
  
  2
  
  Psilocin
  
  psilocin
  
  Psilocin
  
  Psilocin
  
  PSILOCIN
  
  Psilocin
  
  3
  
  2-Methyl-AMT
  
  2,α-Dimethyltryptami...
  
  4
  
  2-Me-3,5-DOM
  
  83.3%
  
  5
  
  6-MeO-5-APDB
  
  83.2%
  
  6
  
  4C-2,4-DMPEA
  
  83.2%
  
  7
  
  5-DOM
  
  83.2%
  
  8
  
  1-(2H-1,3-Benzodioxo...
  
  83.1%
  
  9
  
  5-apdi
  
  5-APDI
  
  5-APDI
  
  83.1%
  
  10
  
  DMMDA-2
  
  DMMDA-2
  
  83.0%
  
  11
  
  NET
  
  N-Ethyltryptamine
  
  83.0%
  
  12
  
  EHAT
  
  82.8%
  
  13
  
  2-Methylseroronin
  
  2-methyl-5-HT
  
  2-Methyl-5-hydroxytr...
  
  82.6%
  
  14
  
  AET
  
  Α-Ethyltryptamine
  
  82.4%
  
  15
  
  Minoxidil
  
  82.4%
  
  16
  
  DMT
  
  dmt
  
  DMT
  
  N,N-Dimethyltryptami...
  
  DMT
  
  2-(1H-indol-3-yl)-N,...
  
  82.4%
  
  17
  
  N-Acetylserotonin
  
  N-acetylserotonin
  
  82.3%
  
  18
  
  α-Methyl-NMT
  
  Alpha,N-DMT
  
  82.1%
  
  19
  
  5-HO-NMT
  
  81.7%
- 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
  
  4-TIM
  
  2
  
  β-Me-2,5-DMPEA
  
  3
  
  β-Me-DMPEA
  
  4
  
  2C-D
  
  2c-d
  
  2C-D
  
  2C-D
  
  2C-D
  
  88.6%
  
  5
  
  2Me3Ph glycidate
  
  88.6%
  
  6
  
  2,3-DMA
  
  88.6%
  
  7
  
  2,5-MH-MMA
  
  88.6%
  
  8
  
  N-Me-DME
  
  88.5%
  
  9
  
  N,N-Me-HME
  
  88.5%
  
  10
  
  1-(3,5-Dimethoxyphen...
  
  88.5%
  
  11
  
  3,5-DMA
  
  88.5%
  
  12
  
  β-HO,Me-2,5-DMPEA
  
  88.5%
  
  13
  
  1-(2-Methoxy-5-methy...
  
  88.5%
  
  14
  
  DESOXY
  
  DESOXY
  
  88.5%
  
  15
  
  N,N-Me-2,5-HMPEA
  
  88.5%
  
  16
  
  N-Methylmetanephrine
  
  88.4%
  
  17
  
  BODM
  
  88.3%
  
  18
  
  1-(2,6-Dimethoxyphen...
  
  88.1%
- 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
  
  Prochlorperazine
  
  Prochlorperazine
  
  Prochlorperazine
  
  Prochlorperazine
  
  Prochlorperazine
  
  2
  
  AB-FUBINACA
  
  ab-fubinaca
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  3
  
  Cyclobenzaprine
  
  cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  4
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  37.4%
  
  5
  
  4-MeO-PCP
  
  4-meo-pcp
  
  4-MeO-PCP
  
  4-MeO-PCP
  
  4-MeO-PCP
  
  37.4%
  
  6
  
  Fentanyl
  
  fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  37.3%
  
  7
  
  Hydrocodone
  
  hydrocodone
  
  3-Methoxy-17-methyl-...
  
  Hydrocodone
  
  Hydrocodone
  
  Hydrocodone
  
  Hydrocodone
  
  37.2%
  
  8
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  37.2%
  
  9
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  37.2%
  
  10
  
  Heroin
  
  heroin
  
  Heroin
  
  Heroin
  
  Héroïne
  
  Heroin diacetylmorph...
  
  Heroin
  
  37.1%
  
  11
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  37.1%
  
  12
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  37.1%
  
  13
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  37.1%
  
  14
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  37.1%
  
  15
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  37.1%
  
  16
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  37.1%
  
  17
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.1%
  
  18
  
  Ibogaine
  
  Tabernanthe iboga (b...
  
  ibogaine
  
  Ibogaine
  
  Epiibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  37.0%
  
  19
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  36.9%
  
  20
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  36.9%
  
  21
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  36.8%
  
  22
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.7%
  
  23
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  36.6%
  
  24
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  36.3%
  
  25
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  36.0%
  
  26
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  36.0%
  
  27
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  35.9%
  
  28
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  35.5%
  
  29
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  35.5%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  33.7%
- 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/C17H22N2O7/...

Enzymes: EC 2.4.1.17

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C11H14N2O2/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H14N2O2/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H14N2O2/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H14N2O2/...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C11H14N2O2/...

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

Terminal desaturation

Product:

InChI=1S/C11H12N2O/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Reactions that metabolism produce from this molecule

Aromatic OH-glucuronidation

Product:

InChI=1S/C17H22N2O7/...

Enzymes: EC 2.4.1.17

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C11H14N2O2/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H14N2O2/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H14N2O2/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H14N2O2/...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C11H14N2O2/...

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

Terminal desaturation

Product:

InChI=1S/C11H12N2O/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

5-HO-AMT

alpha-methyl-5-HT

Alpha-Methylserotoni...

Similarities

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

PMID25980951-Compoun...

PSN-101

MA-2029

Isohexylone

Isohexylone

Pentylone

pentylone

MDMVP

Pentylone

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

2,3-Methylenedioxyme...

HMDMA

MDMA

mdma

MDMA

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

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

3,4-Methylenedioxyme...

MDMA

Methylenedioxymetham...

MDMA

5-[2-(Methylamino)pr...

6-[2-(Methylamino)pr...

5-MeO-Methylone

5-Methoxymethylone

AZD4818

6-[2-(Methylamino)pr...

M-ALPHA

1-Methylamino-1-(3,4...

PMID25980951-Compoun...

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

PMID25980951-Compoun...

CWHM-12

PMID22911925C2

Butylone

butylone

Butylone

Butylone

Butylone

Tezacaftor And Ivaca...

MDTB

MDBA

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

PMID25980951-Compoun...

Methylone

methylone

Methylone

Methylone

Méthylone

Methylone

MDMP

3,4-Methylenedioxy-N...

Tertylone

M-ALPHA-HMCA

6-Fluoro-AMT

6-Fluoro-AMT

Psilocin

psilocin

Psilocin

Psilocin

PSILOCIN

Psilocin

2-Methyl-AMT

2,α-Dimethyltryptami...

2-Me-3,5-DOM

6-MeO-5-APDB

4C-2,4-DMPEA

5-DOM

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

5-apdi

5-APDI

5-APDI

DMMDA-2

DMMDA-2

NET