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

2C-P

2c-p

2C-P

2C-P

2C-P

2

5-TME

TME (psychedelics)

3

3-TE

4

2C-T-28

2C-T-28

48.9%

5

4-TE

Thioescaline

48.9%

6

4-TASB

48.9%

7

ALEPH-S-amyl

48.9%

8

2C-T-30

48.9%

9

2C-BU

48.8%

10

3-TME

48.8%

11

2C-T-13

2C-T-13

48.8%

12

3-TASB

48.8%

13

3-TSB

48.8%

14

2C-T-2

2c-t-2

2C-T-2

2C-T-2

2C-T-2

48.8%

15

3,6,2-2C-T-7

48.7%

16

3,4,2-2C-T-7

48.7%

17

2,4,3-2C-T-7

48.7%

18

3,5,2-2C-T-7

48.6%

19

2,3,4-2C-T-7

48.6%

20

TP

Thioproscaline

48.6%

21

2,3,6-2C-T-7

48.6%

22

2,6,3-2C-T-7

48.6%

23

ψ-2C-T-7

48.6%

24

2,3,5-2C-T-7

48.6%

25

4,6,2-2C-T-7

48.5%

26

TB

Thiobuscaline

48.5%

27

3,4,5-2C-T-7

48.5%

28

2C-T-7

2c-t-7

2C-T-7

2,5-Dimethoxy-4-prop...

2C-T-7

2C-T-7

48.4%

29

4,5,2-2C-T-7

48.4%

30

2C-T-19

2C-T-19

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
  
  N-Methyl-7,8-dihydro...
  
  2
  
  3-FPM
  
  3-fpm
  
  3-FPM
  
  3-FPM
  
  3-Fluorophenmetrazin...
  
  3
  
  methedrone
  
  Methedrone
  
  Methedrone
  
  4
  
  PNAI
  
  83.5%
  
  5
  
  α-Carboxytryptamine
  
  Tryptophan
  
  L-tryptophan
  
  Tryptophan
  
  83.5%
  
  6
  
  MTAI
  
  83.5%
  
  7
  
  2-(2H-1,3-Benzodioxo...
  
  83.4%
  
  8
  
  β,N-Me-4-MPEA
  
  83.3%
  
  9
  
  N,N-DMMC
  
  83.3%
  
  10
  
  Ethiopropanamine
  
  83.2%
  
  11
  
  homo-β,N-MePEA
  
  83.2%
  
  12
  
  PHMMA
  
  83.1%
  
  13
  
  IBF5MAP
  
  IBF5MAP
  
  83.1%
  
  14
  
  4-MeNH-MA
  
  83.0%
  
  15
  
  N,N-Me-3-MPEA
  
  83.0%
  
  16
  
  2-Bromosafrole
  
  82.7%
  
  17
  
  homo-PMA
  
  82.7%
  
  18
  
  4-Ethylamphetamine
  
  4-Ethylamphetamine
  
  82.3%
  
  19
  
  MeOPP
  
  Para-Methoxyphenylpi...
  
  82.1%
- 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
  
  Safrole
  
  Safrole
  
  2
  
  α-Isosafrole
  
  β-Isosafrole
  
  Isosafrole
  
  3
  
  β-HO-2-M-5-MeA
  
  4
  
  2Me3Ph glycidate
  
  88.3%
  
  5
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  88.0%
- 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
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  2
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  3
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  4
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.7%
  
  5
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  39.7%
  
  6
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  39.7%
  
  7
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.7%
  
  8
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  39.5%
  
  9
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  39.5%
  
  10
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  39.3%
  
  11
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  39.3%
  
  12
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  39.3%
  
  13
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.3%
  
  14
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.3%
  
  15
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.3%
  
  16
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  39.3%
  
  17
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.3%
  
  18
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.3%
  
  19
  
  2-FA
  
  2-fa
  
  2-FA
  
  2-FA
  
  2-Fluoroamphetamine
  
  39.3%
  
  20
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.2%
  
  21
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.1%
  
  22
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.1%
  
  23
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.0%
  
  24
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.7%
  
  25
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  38.4%
  
  26
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  37.7%
  
  27
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.7%
  
  28
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.7%
  
  29
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  37.7%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.6%
- 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-Glucuronidation of tertiary aliphatic amine

Product:

InChI=1S/C17H25NO7/c...

Enzymes: EC 2.4.1.17

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

Metabolite: InChI=1S/C11H17...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

Metabolite: InChI=1S/C10H15...

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

2-Hydroxylation of 1,4-disubstituted benzene

Product:

Metabolite: InChI=1S/C11H17...

Enzymes: CYP1A2

N-Oxidation of aliphatic tertiary amine

Product:

Metabolite: InChI=1S/C11H17...

Enzymes: CYP1A2, CYP2D6, CYP3A4

N-Dealkylation of acyclic tertiary amine

Product:

Metabolite: InChI=1S/C10H15...

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

N-Dealkylation of acyclic tertiary amine

Product:

Metabolite: Dimethylamine

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

N-Dealkylation of acyclic tertiary amine

Product:

Metabolite: InChI=1S/C9H10O...

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

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

Product:

InChI=1S/C11H17NO2/c...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Reactions that metabolism produce from this molecule

N-Glucuronidation of tertiary aliphatic amine

Product:

InChI=1S/C17H25NO7/c...

Enzymes: EC 2.4.1.17

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

Metabolite: InChI=1S/C11H17...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

Metabolite: InChI=1S/C10H15...

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

2-Hydroxylation of 1,4-disubstituted benzene

Product:

Metabolite: InChI=1S/C11H17...

Enzymes: CYP1A2

N-Oxidation of aliphatic tertiary amine

Product:

Metabolite: InChI=1S/C11H17...

Enzymes: CYP1A2, CYP2D6, CYP3A4

N-Dealkylation of acyclic tertiary amine

Product:

Metabolite: InChI=1S/C10H15...

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

N-Dealkylation of acyclic tertiary amine

Product:

Metabolite: Dimethylamine

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

N-Dealkylation of acyclic tertiary amine

Product:

Metabolite: InChI=1S/C9H10O...

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

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

Product:

InChI=1S/C11H17NO2/c...

Enzymes: CYP2B6, CYP2C19, CYP2D6

N,N-Me-4-MPEA

Similarities

2C-P

2c-p

2C-P

2C-P

2C-P

5-TME

TME (psychedelics)

3-TE

2C-T-28

2C-T-28

4-TE

Thioescaline

4-TASB

ALEPH-S-amyl

2C-T-30

2C-BU

3-TME

2C-T-13

2C-T-13

3-TASB

3-TSB

2C-T-2

2c-t-2

2C-T-2

2C-T-2

2C-T-2

3,6,2-2C-T-7

3,4,2-2C-T-7

2,4,3-2C-T-7

3,5,2-2C-T-7

2,3,4-2C-T-7

TP

Thioproscaline

2,3,6-2C-T-7

2,6,3-2C-T-7

ψ-2C-T-7

2,3,5-2C-T-7

4,6,2-2C-T-7

TB

Thiobuscaline

3,4,5-2C-T-7

2C-T-7

2c-t-7

2C-T-7

2,5-Dimethoxy-4-prop...

2C-T-7

2C-T-7

4,5,2-2C-T-7

2C-T-19

2C-T-19

N-Methyl-7,8-dihydro...

3-FPM

3-fpm

3-FPM

3-FPM

3-Fluorophenmetrazin...

methedrone

Methedrone

Methedrone

PNAI

α-Carboxytryptamine

Tryptophan

L-tryptophan

Tryptophan

MTAI

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

β,N-Me-4-MPEA

N,N-DMMC

Ethiopropanamine

homo-β,N-MePEA

PHMMA

IBF5MAP

IBF5MAP

4-MeNH-MA

N,N-Me-3-MPEA

2-Bromosafrole

homo-PMA

4-Ethylamphetamine