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

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

2

MDMA

mdma

MDMA

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

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

3,4-Methylenedioxyme...

MDMA

Methylenedioxymetham...

MDMA

3

MDMEOET

4

Methylenedioxymethox...

Check on wiki

49.0%

5

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

49.0%

6

6-EAPDB

49.0%

7

5-EAPDB

49.0%

8

EDEA

49.0%

9

4-(2H-1,3-Benzodioxo...

49.0%

10

N-[1-(2H-1,3-Benzodi...

49.0%

11

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

49.0%

12

N-[1-(2H-1,3-Benzodi...

49.0%

13

EBDB

49.0%

14

1,3-Benzodioxolyl-N-...

Check on wiki

49.0%

15

HMDMA

49.0%

16

N-[2-(2H-1,3-Benzodi...

49.0%

17

MDBU

Methylenedioxybutyla...

49.0%

18

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

49.0%

19

homo-MDE

49.0%

20

2,3-MDE

49.0%

21

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

49.0%

22

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

48.9%

23

mdpa

MDPR

3,4-Methylenedioxy-N...

48.9%

24

MDEA

mdea

MDE

MDEA

3,4-Methylenedioxy-N...

48.9%

25

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

48.9%

26

MDIB

48.8%

27

MDIP

3,4-Methylenedioxy-N...

48.7%

28

4-(2H-1,3-Benzodioxo...

48.7%

29

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

48.7%

30

N-sec-Butyl-MDA

45.9%
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
  
  TMA-6
  
  tma-6
  
  TMA-6
  
  TMA-6
  
  2
  
  2,3,6-MBM
  
  3
  
  2-HO-N-Me-5-EA-βk
  
  4
  
  Norpethidine
  
  Norpethidine
  
  85.1%
  
  5
  
  TCM
  
  85.0%
  
  6
  
  Phenylpiracetam
  
  carphedon
  
  Phenylpiracetam
  
  Phénylpiracétam
  
  Phenylpiracetam
  
  85.0%
  
  7
  
  2,6-DNNA
  
  85.0%
  
  8
  
  N,N-Diethylamphetami...
  
  85.0%
  
  9
  
  Armodafinil
  
  Modafinil
  
  modafinil
  
  armodafinil
  
  Modafinil
  
  Armodafinil
  
  Modafinil
  
  Armodafinil
  
  Modafinil
  
  Armodafinil
  
  Armodafinil
  
  Modafinil
  
  85.0%
  
  10
  
  Isohexedrone
  
  84.9%
  
  11
  
  (1R,4S,5S,6S)-4-(Met...
  
  84.9%
  
  12
  
  Deschloroketamine
  
  deschloroketamine
  
  Deschloroketamine
  
  2-[(2H3)Methylamino]...
  
  Deschlorokétamine
  
  Deschloroketamine
  
  84.9%
  
  13
  
  4,2,6-DOB
  
  84.9%
  
  14
  
  cis-Isoelemicin
  
  Isoelemicin
  
  84.9%
  
  15
  
  Amantadine
  
  Amantadine
  
  Amantadine
  
  Amantadine
  
  84.8%
  
  16
  
  NEP
  
  NEP
  
  N-Ethylpentedrone
  
  84.8%
  
  17
  
  Phenylpiracetam hydr...
  
  Phenylpiracetam hydr...
  
  84.7%
  
  18
  
  Fospropofol
  
  Fospropofol
  
  84.6%
  
  19
  
  4-MPDM
  
  84.4%
- 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
  
  DOM
  
  dom
  
  DOM
  
  2,5-Dimethoxy-4-meth...
  
  DOM
  
  DOM
  
  2,5-Dimethoxy-4-meth...
  
  2
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  3
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  4
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  40.0%
  
  5
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  39.8%
  
  6
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  39.8%
  
  7
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  39.8%
  
  8
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  39.8%
  
  9
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  39.7%
  
  10
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.6%
  
  11
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  39.6%
  
  12
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.6%
  
  13
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.6%
  
  14
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.6%
  
  15
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.6%
  
  16
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.6%
  
  17
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.5%
  
  18
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.4%
  
  19
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.3%
  
  20
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  39.3%
  
  21
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  39.2%
  
  22
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  39.0%
  
  23
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.6%
  
  24
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.4%
  
  25
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.4%
  
  26
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  38.3%
  
  27
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  38.2%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  38.2%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  38.1%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.5%
- 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

N-Dealkylation of mixed tertiary amine

Product:

InChI=1S/C11H16N2O4S...

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

Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring

Product:

InChI=1S/C11H16N2O4S...

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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C11H16N2O4S...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H16N2O4S...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H16N2O4S...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Reactions that metabolism produce from this molecule

N-Dealkylation of mixed tertiary amine

Product:

InChI=1S/C11H16N2O4S...

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

Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring

Product:

InChI=1S/C11H16N2O4S...

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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C11H16N2O4S...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H16N2O4S...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H16N2O4S...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Caldaret

Similarities

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

MDMA

mdma

MDMA

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

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

3,4-Methylenedioxyme...

MDMA

Methylenedioxymetham...

MDMA

MDMEOET

Methylenedioxymethox...

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

6-EAPDB

5-EAPDB

EDEA

4-(2H-1,3-Benzodioxo...

N-[1-(2H-1,3-Benzodi...

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

N-[1-(2H-1,3-Benzodi...

EBDB

1,3-Benzodioxolyl-N-...

HMDMA

N-[2-(2H-1,3-Benzodi...

MDBU

Methylenedioxybutyla...

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

homo-MDE

2,3-MDE

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

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

mdpa

MDPR

3,4-Methylenedioxy-N...

MDEA

mdea

MDE

MDEA

3,4-Methylenedioxy-N...

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

MDIB

MDIP

3,4-Methylenedioxy-N...

4-(2H-1,3-Benzodioxo...

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

N-sec-Butyl-MDA

TMA-6

tma-6

TMA-6

TMA-6

2,3,6-MBM

2-HO-N-Me-5-EA-βk

Norpethidine

Norpethidine

TCM

Phenylpiracetam

carphedon

Phenylpiracetam

Phénylpiracétam

Phenylpiracetam

2,6-DNNA

N,N-Diethylamphetami...

Armodafinil

Modafinil

modafinil

armodafinil

Modafinil

Armodafinil

Modafinil

Armodafinil

Modafinil

Armodafinil

Armodafinil

Modafinil

Isohexedrone

(1R,4S,5S,6S)-4-(Met...

Deschloroketamine

deschloroketamine