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

3-EtO-MA

2

N-Bu-PHA

3

4f-neb

4F-NEB

4

Isopropylbenzylamine

Isopropylbenzylamine

49.1%

5

3F-NEB

3F-NEB

49.1%

6

MHEA

49.1%

7

HMEA

49.1%

8

β-Me-N-Et-PEA

49.1%

9

N-Pr-PMA

49.1%

10

N,α-DEPEA

N,α-Diethylphenethyl...

49.1%

11

N-iPr-4-Cl-PEA

49.1%

12

N-iPrPEA

49.1%

13

N-Et-3-IA

49.1%

14

4-EA-NBOMe

4-EA-NBOMe

49.1%

15

N-Propylamphetamine

49.1%

16

6-EAPB

Check on wiki

49.0%

17

6-eapb

6-EAPB

49.0%

18

5-eapb

5-EAPB

5-EAPB

49.0%

19

N-Et-2-MA

49.0%

20

N-Et-PMA

Para-Methoxy-N-ethyl...

49.0%

21

2-EAPB

49.0%

22

N-Et-3-MA

49.0%

23

PHEA

49.0%

24

N-Et-3-HA

49.0%

25

N-Ethylamphetamine

Etilamfetamine

Etilamfetamine

49.0%

26

2-FEA

2-fea

2-FEA

2-FEA

49.0%

27

4-fea

4-FEA

49.0%

28

3-FEA

3-fea

3-Fluoroethamphetami...

3-FEA

3-Fluoroethamphetami...

48.9%

29

N-Et-3-CA

48.9%

30

N-Et-3-BA

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
  
  3F-Phenetrazine
  
  2
  
  N,N-Me-PCAI
  
  3
  
  4-Br-3,5-DMPEA
  
  4
  
  7,6-MMAT
  
  84.1%
  
  5
  
  4-Br-DM-1-PEA
  
  84.1%
  
  6
  
  2C-5-TOM
  
  84.0%
  
  7
  
  2C-C
  
  2c-c
  
  2C-C
  
  2C-C
  
  2C-C
  
  84.0%
  
  8
  
  TMPEA
  
  2,4,5-Trimethoxyphen...
  
  84.0%
  
  9
  
  2C-B
  
  2c-b
  
  2C-B
  
  2-CB
  
  2C-B
  
  2,5-dimethoxy-4-brom...
  
  2C-B
  
  83.9%
  
  10
  
  3,4,5-BMM
  
  83.9%
  
  11
  
  N,N-Me-2C-H
  
  83.8%
  
  12
  
  homo-Mescaline
  
  83.8%
  
  13
  
  BMD
  
  83.8%
  
  14
  
  N-Et-3-MA
  
  83.8%
  
  15
  
  β-Asarone
  
  α-Asarone
  
  alpha-Asarone
  
  83.6%
  
  16
  
  2C-E
  
  2c-e
  
  2C-E
  
  2C-E
  
  2C-E
  
  83.5%
  
  17
  
  2,3,5-MMB
  
  83.5%
  
  18
  
  2C-VI
  
  2C-V
  
  83.4%
  
  19
  
  2-Br-4,5-DMPEA
  
  82.6%
- 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
  
  3,4-DMA
  
  Dimethoxyamphetamine
  
  2
  
  β-Me-2,5-DMPEA
  
  3
  
  4-TIM
  
  4
  
  2,3-DMA
  
  88.4%
  
  5
  
  2Me3Ph glycidate
  
  88.4%
  
  6
  
  N-Me-DME
  
  88.3%
  
  7
  
  BODM
  
  87.9%
- 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
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  2
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  3
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  4
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  39.4%
  
  5
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  39.4%
  
  6
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  39.4%
  
  7
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  39.4%
  
  8
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.3%
  
  9
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  39.1%
  
  10
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.1%
  
  11
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.1%
  
  12
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.1%
  
  13
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.1%
  
  14
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.1%
  
  15
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.1%
  
  16
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.1%
  
  17
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.9%
  
  18
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  38.9%
  
  19
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  38.6%
  
  20
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.3%
  
  21
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.2%
  
  22
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.1%
  
  23
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.0%
  
  24
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.9%
  
  25
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  37.8%
  
  26
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  37.7%
  
  27
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.6%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.6%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.0%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.3%
- 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

N-Acetylation of aralkylamine

Product:

InChI=1S/C12H16BrNO3...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C10H14BrNO3...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C9H12BrNO2/...

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

O-Dealkylation

Product:

InChI=1S/C9H12BrNO2/...

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

Hydroxylation of aromatic carbon ortho to halide group

Product:

InChI=1S/C10H14BrNO3...

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

Hydroxylation of aromatic carbon meta to halide group

Product:

InChI=1S/C10H14BrNO3...

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

Reactions that metabolism produce from this molecule

N-Acetylation of aralkylamine

Product:

InChI=1S/C12H16BrNO3...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C10H14BrNO3...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C9H12BrNO2/...

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

O-Dealkylation

Product:

InChI=1S/C9H12BrNO2/...

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

Hydroxylation of aromatic carbon ortho to halide group

Product:

InChI=1S/C10H14BrNO3...

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

Hydroxylation of aromatic carbon meta to halide group

Product:

InChI=1S/C10H14BrNO3...

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

5-Br-2,4-DMPEA

Similarities

3-EtO-MA

N-Bu-PHA

4f-neb

4F-NEB

Isopropylbenzylamine

Isopropylbenzylamine

3F-NEB

3F-NEB

MHEA

HMEA

β-Me-N-Et-PEA

N-Pr-PMA

N,α-DEPEA

N,α-Diethylphenethyl...

N-iPr-4-Cl-PEA

N-iPrPEA

N-Et-3-IA

4-EA-NBOMe

4-EA-NBOMe

N-Propylamphetamine

6-EAPB

6-eapb

6-EAPB

5-eapb

5-EAPB

5-EAPB

N-Et-2-MA

N-Et-PMA

Para-Methoxy-N-ethyl...

2-EAPB

N-Et-3-MA

PHEA

N-Et-3-HA

N-Ethylamphetamine

Etilamfetamine

Etilamfetamine

2-FEA

2-fea

2-FEA

2-FEA

4-fea

4-FEA

3-FEA

3-fea

3-Fluoroethamphetami...

3-FEA

3-Fluoroethamphetami...

N-Et-3-CA

N-Et-3-BA

3F-Phenetrazine

N,N-Me-PCAI

4-Br-3,5-DMPEA

7,6-MMAT

4-Br-DM-1-PEA

2C-5-TOM

2C-C

2c-c

2C-C

2C-C

2C-C

TMPEA

2,4,5-Trimethoxyphen...

2C-B

2c-b

2C-B

2-CB

2C-B

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

2C-B

3,4,5-BMM

N,N-Me-2C-H

homo-Mescaline

BMD

N-Et-3-MA

β-Asarone

α-Asarone

alpha-Asarone

2C-E