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

homo-N,N-Et-3-MPEA

2

4-ProO-DMT

4-PrO-DMT

3

N,N-DMPEA

N,N-Dimethylphenethy...

4

Hordenine acetate

49.0%

5

1-Butyl-3-(2-dimethy...

Check on drugmap

49.0%

6

2-(2-Bromophenoxy)-N...

Check on drugmap

49.0%

7

5-meo-met

5-MeO-MET

5-MeO-MET

49.0%

8

DF-1111301

Check on drugmap

49.0%

9

N,N-Me-2,5-HMPEA

49.0%

10

N,N-dimethyl-2-(pyri...

Check on drugmap

49.0%

11

N,N-Et-3-MPEA

49.0%

12

PMID25468267-Compoun...

Check on drugmap

49.0%

13

centrophenoxine

Meclofenoxate

Meclofenoxate

49.0%

14

5-MeO-MPT

49.0%

15

homo-N,N-Me-2,5-DMPE...

49.0%

16

NE-100

Check on drugmap

49.0%

17

5-EtO-MET

49.0%

18

5-EtO-MPT

49.0%

19

Des-bromoaplysamine-...

Check on drugmap

49.0%

20

5-EtO-DMT

5-Ethoxy-DMT

49.0%

21

N,N-Me-4-MPEA

48.9%

22

N,N-Me-3-MPEA

48.9%

23

N,N-Me-3,4-EMPEA

48.9%

24

N,N-Me-4,3-EMPEA

48.9%

25

N,N-Me-DEPEA

48.9%

26

N,N-Me-2-MPEA

48.9%

27

N,N-Me-2,3-EMPEA

48.8%

28

4-EtO-N,N-Me-PEA

48.5%

29

3-EtO-N,N-Me-PEA

48.5%

30

2-EtO-N,N-Me-PEA

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
  
  JWH-070
  
  2
  
  ALEPH-7
  
  3
  
  AZB-037
  
  4
  
  4C-O-7
  
  84.2%
  
  5
  
  ED-pyr-A
  
  84.2%
  
  6
  
  Ethysticin
  
  84.2%
  
  7
  
  CH-IACA
  
  84.2%
  
  8
  
  6-HO-PPAT
  
  84.2%
  
  9
  
  EIPT
  
  Ethylisopropyltrypta...
  
  84.1%
  
  10
  
  ECPT
  
  84.1%
  
  11
  
  2C-T-25
  
  84.0%
  
  12
  
  2C-T-8
  
  2C-T-8
  
  84.0%
  
  13
  
  2C-T-22
  
  84.0%
  
  14
  
  MAM
  
  84.0%
  
  15
  
  Flavokavain A
  
  83.7%
  
  16
  
  N-Me-ALEPH-7
  
  83.6%
  
  17
  
  5-IPrO-AMT
  
  83.4%
  
  18
  
  DOBU
  
  2,5-Dimethoxy-4-buty...
  
  83.0%
  
  19
  
  3,5-Cl-4-PPEA
  
  76.7%
- 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
  
  2-Bromosafrole
  
  2
  
  β-HO-2-M-5-MeA
  
  3
  
  2Me3Ph glycidate
  
  4
  
  Deterenol
  
  Deterenol
  
  88.7%
  
  5
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  88.7%
  
  6
  
  N-Me-DME
  
  88.7%
  
  7
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.7%
  
  8
  
  BO3MA
  
  88.7%
  
  9
  
  1-(2-Methoxy-5-methy...
  
  88.7%
  
  10
  
  4F-MAR
  
  4'-Fluoro-4-methylam...
  
  88.6%
  
  11
  
  3′-F-4-MAR
  
  88.6%
  
  12
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.6%
  
  13
  
  4-TM
  
  88.6%
  
  14
  
  2,3-HMeMMPEA
  
  88.6%
  
  15
  
  1-(3,5-Dimethoxyphen...
  
  88.5%
  
  16
  
  β,3,4-TMPEA
  
  88.5%
  
  17
  
  4C-MAR
  
  88.5%
- 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
  
  2-FA
  
  2-fa
  
  2-FA
  
  2-FA
  
  2-Fluoroamphetamine
  
  2
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  3
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  4
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  40.0%
  
  5
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  39.9%
  
  6
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  39.9%
  
  7
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  39.9%
  
  8
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.8%
  
  9
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  39.8%
  
  10
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.8%
  
  11
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.8%
  
  12
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.8%
  
  13
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  39.8%
  
  14
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.8%
  
  15
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.8%
  
  16
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  39.8%
  
  17
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  39.7%
  
  18
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.7%
  
  19
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.7%
  
  20
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.4%
  
  21
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.2%
  
  22
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.1%
  
  23
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  39.0%
  
  24
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.6%
  
  25
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.5%
  
  26
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.4%
  
  27
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  38.4%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  38.4%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.5%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.2%
- 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-Acetylation of aralkylamine

Product:

InChI=1S/C13H15Cl2NO...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C11H13Cl2NO...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

Metabolite: Acrolein

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

O-Dealkylation

Product:

Metabolite: InChI=1S/C8H9Cl...

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

Hydroxylation of aromatic carbon para to halide group

Product:

InChI=1S/C11H13Cl2NO...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Epoxidation of alkene

Product:

InChI=1S/C11H13Cl2NO...

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

Reactions that metabolism produce from this molecule

N-Acetylation of aralkylamine

Product:

InChI=1S/C13H15Cl2NO...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C11H13Cl2NO...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

Metabolite: Acrolein

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

O-Dealkylation

Product:

Metabolite: InChI=1S/C8H9Cl...

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

Hydroxylation of aromatic carbon para to halide group

Product:

InChI=1S/C11H13Cl2NO...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Epoxidation of alkene

Product:

InChI=1S/C11H13Cl2NO...

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

2-{3,5-Dichloro-4-[(...

Similarities

homo-N,N-Et-3-MPEA

4-ProO-DMT

4-PrO-DMT

N,N-DMPEA

N,N-Dimethylphenethy...

Hordenine acetate

1-Butyl-3-(2-dimethy...

2-(2-Bromophenoxy)-N...

5-meo-met

5-MeO-MET

5-MeO-MET

DF-1111301

N,N-Me-2,5-HMPEA

N,N-dimethyl-2-(pyri...

N,N-Et-3-MPEA

PMID25468267-Compoun...

centrophenoxine

Meclofenoxate

Meclofenoxate

5-MeO-MPT

homo-N,N-Me-2,5-DMPE...

NE-100

5-EtO-MET

5-EtO-MPT

Des-bromoaplysamine-...

5-EtO-DMT

5-Ethoxy-DMT

N,N-Me-4-MPEA

N,N-Me-3-MPEA

N,N-Me-3,4-EMPEA

N,N-Me-4,3-EMPEA

N,N-Me-DEPEA

N,N-Me-2-MPEA

N,N-Me-2,3-EMPEA

4-EtO-N,N-Me-PEA

3-EtO-N,N-Me-PEA

2-EtO-N,N-Me-PEA

JWH-070

ALEPH-7

AZB-037

4C-O-7

ED-pyr-A

Ethysticin

CH-IACA

6-HO-PPAT

EIPT

Ethylisopropyltrypta...

ECPT

2C-T-25

2C-T-8

2C-T-8

2C-T-22

MAM

Flavokavain A

N-Me-ALEPH-7

5-IPrO-AMT

DOBU

2,5-Dimethoxy-4-buty...

3,5-Cl-4-PPEA

2-Bromosafrole

β-HO-2-M-5-MeA

2Me3Ph glycidate

Deterenol

Deterenol

Pargyline

Pargyline

Pargyline

N-Me-DME

2-ADN

2-Amino-1,2-dihydron...

BO3MA

1-(2-Methoxy-5-methy...

4F-MAR

4'-Fluoro-4-methylam...

3′-F-4-MAR

mpa

2-MeO-MA

Methoxyphenamine