Compounds.

depiction of HCWQGDLBIKOJPM-UHFFFAOYSA-N.svg

2c-t-2

Check on tripsit

2C-T-2

Check on psychonaut

2C-T-2

Check on isomerdesign

2C-T-2

Check on druglab

2C-T-2

Check on wiki

Data

InChI: InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3

Synonyms: 2,5-DIMETHOXY-4-ETHYLTHIOPHENYLAMINE,J-507656,J1.114.642B,4-ETHYLTHIO-2,5-DIMETHOXY-.BETA.-PHENETHYLAMINE,AB16675,UNII-WPS2KSX2TJ,Benzeneethanamine, 4-(ethylthio)-2,5-dimethoxy-,WPS2KSX2TJ,2,5-dimethoxy-4-ethylthiophenethylamine,2,5-Dimetoxy-4-ethylthiophenethlamine,740D247,2-(4-ethylsulfanyl-2,5-dimethoxy-phenyl)ethanamine,Rosy [Street Name],ZINC2513912,CHEMBL339223,FT-0643939,AC-12553,2ct2,2,5-Dimethoxy-4-(ethylthio)phenethylamine,2C-T2,2C-T-2,2-[4-(ethylthio)-2,5-dimethoxyphenyl]ethanamine,AKOS015888164,2-(4-ethylsulfanyl-2,5-dimethoxyphenyl)ethanamine,2,5-Dimethoxy-4-ethylthiophenethylamine,4-Ethylthio-2,5-dimethoxyphenethylamine,207740-24-7,2-(4-(ethylthio)-2,5-dimethoxyphenyl)ethan-1-amine,DEA No. 7385,Q2443432,A814870,DTXSID40174850,2,5-Dimethoxy-4-(ethylthio) phenethylamine,SCHEMBL1077737

Estimated data

Solubility: -2.491 (log(S) in mol/L prediction using SolTranNet)

Blood Brain Barrier Permeability: Yes (prediction using frontiersin.org)

Addictivity Prediction: 85.9% (prediction based on www.mdpi.com)

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-5-TOET

2

4-TM

3

3-TM

4

TB

Thiobuscaline

48.9%

5

2C-T

2c-t

2C-T

2C-T

48.9%

6

4-TASB

48.8%

7

4-TME

48.8%

8

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

48.8%

9

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

48.8%

10

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

48.8%

11

3-TE

48.8%

12

5-TME

TME (psychedelics)

48.8%

13

2C-T-19

2C-T-19

48.8%

14

3-TASB

48.8%

15

3-TSB

48.8%

16

2C-T-13

2C-T-13

48.8%

17

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

48.8%

18

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

48.8%

19

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

48.8%

20

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

48.8%

21

TP

Thioproscaline

48.8%

22

ψ-2C-T-7

48.7%

23

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

48.7%

24

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

48.7%

25

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

48.7%

26

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

48.6%

27

2C-T-7

2c-t-7

2C-T-7

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

2C-T-7

2C-T-7

48.6%

28

4-TE

Thioescaline

48.6%

29

3-TME

48.3%
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
  
  4,3,5-DOET
  
  2
  
  6-Methyl-DMT
  
  3
  
  5,2,4-DOET
  
  4
  
  N,N-Me-DOMAI
  
  83.8%
  
  5
  
  N,N-Et-3-MA
  
  83.7%
  
  6
  
  2C-T-13
  
  2C-T-13
  
  83.4%
  
  7
  
  6-MeO-THH
  
  ADRENOGLOMERULOTROPI...
  
  6-MeO-THH
  
  83.4%
  
  8
  
  2c-t-4
  
  2C-T-4
  
  2C-T-4
  
  83.4%
  
  9
  
  1-(2H-1,3-Benzodioxo...
  
  83.3%
  
  10
  
  PROPYNYL
  
  83.3%
  
  11
  
  N-Me-DEPEA
  
  83.3%
  
  12
  
  2C-O-7
  
  83.2%
  
  13
  
  2C-2-TOET
  
  83.2%
  
  14
  
  2C-5-TOET
  
  82.6%
  
  15
  
  2C-AL
  
  2C-AL
  
  82.4%
  
  16
  
  2C-P
  
  2c-p
  
  2C-P
  
  2C-P
  
  2C-P
  
  82.2%
  
  17
  
  hot-2
  
  HOT-2
  
  HOT-2
  
  82.0%
  
  18
  
  2C-O-4
  
  2C-O-4
  
  81.8%
  
  19
  
  2C-T-21
  
  2c-t-21
  
  2C-T-21
  
  2C-T-21
  
  80.5%
- 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′-F-4-MAR
  
  2
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  3
  
  pTFMPP
  
  1-(4-(Trifluoromethy...
  
  4
  
  2Me3Ph glycidate
  
  88.5%
  
  5
  
  N-Me-DME
  
  88.5%
  
  6
  
  HMMA
  
  88.5%
  
  7
  
  BO3ME
  
  88.5%
  
  8
  
  IM
  
  Isomescaline
  
  88.5%
  
  9
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.5%
  
  10
  
  Tryptophol
  
  88.5%
  
  11
  
  N,N-Me-HME
  
  88.5%
  
  12
  
  F2-MDA
  
  DiFMDA
  
  88.4%
  
  13
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.3%
  
  14
  
  1-(2-Methoxy-5-methy...
  
  88.3%
  
  15
  
  4F-MAR
  
  4'-Fluoro-4-methylam...
  
  88.2%
  
  16
  
  β,3,4-TMPEA
  
  88.2%
  
  17
  
  3-MeO-MA
  
  3-Methoxymethampheta...
  
  88.2%
  
  18
  
  N-Methylhomoveratryl...
  
  88.1%
  
  19
  
  2,3-HMeMMPEA
  
  88.1%
  
  20
  
  N-Me-3,5-DMPEA
  
  87.8%
- 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
  
  4-fea
  
  4-FEA
  
  3
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  4
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  39.8%
  
  5
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  39.7%
  
  6
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  39.6%
  
  7
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.6%
  
  8
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  39.5%
  
  9
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  39.5%
  
  10
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  39.4%
  
  11
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  39.4%
  
  12
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  39.4%
  
  13
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  39.4%
  
  14
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.4%
  
  15
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.4%
  
  16
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.4%
  
  17
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.4%
  
  18
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  39.3%
  
  19
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.2%
  
  20
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.2%
  
  21
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  39.1%
  
  22
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  39.0%
  
  23
  
  2-FA
  
  2-fa
  
  2-FA
  
  2-FA
  
  2-Fluoroamphetamine
  
  39.0%
  
  24
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.6%
  
  25
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  38.0%
  
  26
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  37.9%
  
  27
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  37.8%
  
  28
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.8%
  
  29
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.8%
  
  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

Thioether S-methylation

Product:

InChI=1S/C13H22NO2S/...

Enzymes: EC 2.1.1.96

N-Acetylation of aralkylamine

Product:

InChI=1S/C14H21NO3S/...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C12H19NO3S/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C11H17NO2S/...

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

O-Dealkylation

Product:

InChI=1S/C11H17NO2S/...

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

S-Oxidation of alkylarylthioether to sulfoxide

Product:

InChI=1S/C12H19NO3S/...

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

Hydroxylation of terminal methyl

Product:

Metabolite: InChI=1S/C12H19...

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

Reactions that metabolism produce from this molecule

Thioether S-methylation

Product:

InChI=1S/C13H22NO2S/...

Enzymes: EC 2.1.1.96

N-Acetylation of aralkylamine

Product:

InChI=1S/C14H21NO3S/...

Enzymes: EC 2.3.1.87

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C12H19NO3S/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C11H17NO2S/...

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

O-Dealkylation

Product:

InChI=1S/C11H17NO2S/...

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

S-Oxidation of alkylarylthioether to sulfoxide

Product:

InChI=1S/C12H19NO3S/...

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

Hydroxylation of terminal methyl

Product:

Metabolite: InChI=1S/C12H19...

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

2c-t-2

2C-T-2

2C-T-2

2C-T-2

2C-T-2

Similarities

2C-5-TOET

4-TM

3-TM

TB

Thiobuscaline

2C-T

2c-t

2C-T

2C-T

4-TASB

4-TME

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

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

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

3-TE

5-TME

TME (psychedelics)

2C-T-19

2C-T-19

3-TASB

3-TSB

2C-T-13

2C-T-13

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

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

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

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

TP

Thioproscaline

ψ-2C-T-7

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

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

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

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

2C-T-7

2c-t-7

2C-T-7

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

2C-T-7

2C-T-7

4-TE

Thioescaline

3-TME

4,3,5-DOET

6-Methyl-DMT

5,2,4-DOET

N,N-Me-DOMAI

N,N-Et-3-MA

2C-T-13

2C-T-13

6-MeO-THH

ADRENOGLOMERULOTROPI...

6-MeO-THH

2c-t-4

2C-T-4

2C-T-4

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

PROPYNYL

N-Me-DEPEA

2C-O-7

2C-2-TOET

2C-5-TOET

2C-AL

2C-AL

2C-P

2c-p

2C-P

2C-P

2C-P

hot-2

HOT-2

HOT-2

2C-O-4

2C-O-4