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

DESOXY

DESOXY

2

2c-t-4

2C-T-4

2C-T-4

3

TP

Thioproscaline

4

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

49.0%

5

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

49.0%

6

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

49.0%

7

ψ-2C-T-7

49.0%

8

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

49.0%

9

2C-T-7

2c-t-7

2C-T-7

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

2C-T-7

2C-T-7

49.0%

10

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

49.0%

11

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

49.0%

12

2C-5-TOET

49.0%

13

2C-2-TOET

49.0%

14

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

49.0%

15

2C-T-13

2C-T-13

49.0%

16

4-TE

Thioescaline

48.9%

17

2C-T-2

2c-t-2

2C-T-2

2C-T-2

2C-T-2

48.9%

18

4-TME

48.9%

19

3-TME

48.9%

20

2C-5-TOM

48.8%

21

2C-2-TOM

48.8%

22

5-TME

TME (psychedelics)

48.8%

23

3-TE

48.8%

24

3-TIM

48.7%

25

2-TIM

48.7%

26

4-TM

48.6%

27

ψ-2C-T

48.5%

28

4-TIM

48.5%

29

2C-T

2c-t

2C-T

2C-T

48.4%

30

3-TM

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
  
  Gepefrine
  
  Gepefrine
  
  2
  
  Epinephrine
  
  Epinephrine
  
  Epinephrine
  
  3
  
  N-Methyltyramine
  
  N-Methyltyramine
  
  4
  
  3,5-HPEA
  
  84.4%
  
  5
  
  N-Me-DHPEA-βk
  
  Adrenalone
  
  84.3%
  
  6
  
  4-Aminoamphetamine
  
  84.3%
  
  7
  
  HME
  
  84.2%
  
  8
  
  4-MPEA
  
  84.2%
  
  9
  
  N-Me-HME
  
  84.1%
  
  10
  
  β,2-HO-5-MeA
  
  84.1%
  
  11
  
  2-Amino-1-(4-hydroxy...
  
  84.0%
  
  12
  
  β-HO-PMA
  
  84.0%
  
  13
  
  PHA
  
  Hydroxyamphetamine
  
  4-Hydroxyamphetamine
  
  83.8%
  
  14
  
  Etilefrine
  
  Etilefrine
  
  Etilefrine
  
  83.7%
  
  15
  
  1-(3,4-Dimethylpheny...
  
  83.4%
  
  16
  
  Methcathinone
  
  Methcathinone
  
  Methcathinone
  
  83.2%
  
  17
  
  β-Me-HPEA
  
  83.1%
  
  18
  
  Oxilofrine
  
  Oxilofrine
  
  Oxilofrine
  
  82.9%
  
  19
  
  β-HO-Hordenine
  
  82.5%
- 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
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  2
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  3
  
  4-fea
  
  4-FEA
  
  4
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  39.8%
  
  5
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  39.8%
  
  6
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  39.7%
  
  7
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  39.7%
  
  8
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.6%
  
  9
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  39.6%
  
  10
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.6%
  
  11
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.6%
  
  12
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  39.6%
  
  13
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.6%
  
  14
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.6%
  
  15
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.6%
  
  16
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  39.5%
  
  17
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.5%
  
  18
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.5%
  
  19
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.4%
  
  20
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.4%
  
  21
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.3%
  
  22
  
  2-FA
  
  2-fa
  
  2-FA
  
  2-FA
  
  2-Fluoroamphetamine
  
  39.1%
  
  23
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  39.0%
  
  24
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.8%
  
  25
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.2%
  
  26
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.1%
  
  27
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  38.1%
  
  28
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  38.1%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  38.1%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.7%
- 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/C16H23NO8/c...

Enzymes: EC 2.4.1.17

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C10H15NO3/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

2-Hydroxylation of 1,4-disubstituted benzene

Product:

Metabolite: InChI=1S/C10H15...

Enzymes: CYP1A2

O-Dealkylation of dialkylether

Product:

Metabolite: InChI=1S/C9H13N...

Metabolite: InChI=1S/C9H13N...

Enzymes: CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C9H13N...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: Methylamine

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

N-Dealkylation of acyclic secondary amine

Product:

InChI=1S/C9H10O3/c1-...

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

4'-Dehydroxylation of substituted benzene

Product:

Metabolite: InChI=1S/C10H15...

Enzymes: Unspecified bacterial dehydroxylase

Reactions that metabolism produce from this molecule

Aromatic OH-glucuronidation

Product:

InChI=1S/C16H23NO8/c...

Enzymes: EC 2.4.1.17

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C10H15NO3/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

2-Hydroxylation of 1,4-disubstituted benzene

Product:

Metabolite: InChI=1S/C10H15...

Enzymes: CYP1A2

O-Dealkylation of dialkylether

Product:

Metabolite: InChI=1S/C9H13N...

Metabolite: InChI=1S/C9H13N...

Enzymes: CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C9H13N...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: Methylamine

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

N-Dealkylation of acyclic secondary amine

Product:

InChI=1S/C9H10O3/c1-...

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

4'-Dehydroxylation of substituted benzene

Product:

Metabolite: InChI=1S/C10H15...

Enzymes: Unspecified bacterial dehydroxylase

β-MeO-HMePEA

Similarities

DESOXY

DESOXY

2c-t-4

2C-T-4

2C-T-4

TP

Thioproscaline

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

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

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

ψ-2C-T-7

2,3,4-2C-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

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

2C-5-TOET

2C-2-TOET

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

2C-T-13

2C-T-13

4-TE

Thioescaline

2C-T-2

2c-t-2

2C-T-2

2C-T-2

2C-T-2

4-TME

3-TME

2C-5-TOM

2C-2-TOM

5-TME

TME (psychedelics)

3-TE

3-TIM

2-TIM

4-TM

ψ-2C-T

4-TIM

2C-T

2c-t

2C-T

2C-T

3-TM

Gepefrine

Gepefrine

Epinephrine

Epinephrine

Epinephrine

N-Methyltyramine

N-Methyltyramine

3,5-HPEA

N-Me-DHPEA-βk

Adrenalone

4-Aminoamphetamine

HME

4-MPEA

N-Me-HME

β,2-HO-5-MeA

2-Amino-1-(4-hydroxy...

β-HO-PMA

PHA

Hydroxyamphetamine

4-Hydroxyamphetamine

Etilefrine

Etilefrine

Etilefrine

1-(3,4-Dimethylpheny...

Methcathinone

Methcathinone

Methcathinone

β-Me-HPEA

Oxilofrine