Compounds.

Similitudes

Voici une série de comparaisons visant à comprendre les propriétés de ce composé. Ce site est encore très expérimental et fait l'objet d'un développement actif. Veuillez vous référer à notre série d'articles d'articles pour bien comprendre notre approche et ses limites. Ces informations sont données à titre indicatif et ne doivent pas être interprétées comme des conseils médicaux.

Composés les plus similaires sur le plan structurel. Le pourcentage est une mesure de la similitude structurelle de ces molécules, qui est souvent fortement corrélée à leurs effets.

1

DET

det

DET

DET

N,N-diethyl-2-(1H-in...

Diethyltryptamine

2

5-EtO-EIPT

3

DPT

dpt

DPT

DPT

Dipropyltryptamine

4

4-HO-DET

4-ho-det

4-HO-DET

4-HO-DET

4-HO-DET

49.0%

5

5-MeO-MPT

49.0%

6

EBT

49.0%

7

5-HO-DPT

49.0%

8

EPT

ept

EPT

EPT

Ethylpropyltryptamin...

49.0%

9

5-MeO-DBT

5-MeO-DBT

49.0%

10

4-HO-DPT

4-ho-dpt

4-HO-DPT

4-HO-DPT

4-HO-DPT

49.0%

11

4-HO-EPT

4-ho-ept

4-HO-EPT

4-HO-EPT

4-HO-EPT

48.9%

12

5-EtO-MET

48.9%

13

5-EtO-DPT

48.9%

14

4-AcO-EIPT

48.9%

15

4-ProO-DMT

4-PrO-DMT

48.9%

16

5-EtO-MPT

48.9%

17

5-MeO-DET

5-MeO-DET

48.9%

18

5-EtO-DET

48.9%

19

5-meo-dpt

5-MeO-DPT

5-MeO-DPT

48.9%

20

4-AcO-PIPT

48.9%

21

5-MeO-EPT

5-MeO-EPT

48.9%

22

5-AcO-MET

48.8%

23

4-AcO-MET

4-aco-met

4-AcO-MET

4-AcO-MET

4-Acetoxy-MET

48.8%

24

4-AcO-MPT

48.7%

25

5-AcO-DET

48.5%

26

5-AcO-DPT

48.5%

27

4-AcO-DET

4-aco-det

4-AcO-DET

4-AcO-DET

4-Acetoxy-DET

48.4%

28

4-aco-dpt

4-AcO-DPT

4-AcO-DPT

48.4%

29

5-AcO-EPT

48.3%

30

4-AcO-EPT

46.2%
Similitudes calculées sur la base des affinités des molécules avec le site de fixation des protéines sélectionnées.
- Liste des composés ayant les affinités de sites de fixation les plus similaires. Le pourcentage est une mesure de la similitude des affinités de liaison des molécules, qui devrait être un indicateur de la manière dont elles interagissent de manière similaire avec le cerveau.
  
  1
  
  cB-α-PVP
  
  2
  
  N-Me-N-Pr-pentylone
  
  3
  
  4-Fluoro-3-Methyl α-...
  
  MFPVP
  
  4
  
  EIPT
  
  Ethylisopropyltrypta...
  
  84.8%
  
  5
  
  DOBZ
  
  84.8%
  
  6
  
  4-OPEA
  
  84.8%
  
  7
  
  DiPT
  
  dipt
  
  DIPT
  
  DiPT
  
  Diisopropyltryptamin...
  
  84.7%
  
  8
  
  2C-T-23
  
  84.7%
  
  9
  
  N,N-Diethylpentylone
  
  84.7%
  
  10
  
  6-Fluoro-5-MeO-DMT
  
  84.7%
  
  11
  
  DOAM
  
  2,5-Dimethoxy-4-amyl...
  
  84.7%
  
  12
  
  MAM
  
  84.6%
  
  13
  
  2-{3,5-Dichloro-4-[(...
  
  84.6%
  
  14
  
  2C-IB
  
  84.5%
  
  15
  
  3,5-Cl-4-BPEA
  
  84.5%
  
  16
  
  5-TFM-DMT
  
  5-TFM-DMT
  
  84.4%
  
  17
  
  Norfluoxetine
  
  (R)-Norfluoxetine
  
  Seproxetine
  
  84.4%
  
  18
  
  3,5-Cl-4-PPEA
  
  84.3%
  
  19
  
  Ethysticin
  
  84.0%
- Liste des composés ayant les affinités de sites de fixation les plus similaires et présentant également une interaction élevée avec les récepteurs de la dopamine. Il s'agit donc d'un indicateur du degré de stimulation des récepteurs de la dopamine par cette molécule.
  
  1
  
  2,4-EMPEA
  
  2
  
  4-TM
  
  3
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  4
  
  3-TM
  
  88.7%
  
  5
  
  3,5-DMA
  
  88.7%
  
  6
  
  BO3ME
  
  88.7%
  
  7
  
  β-HO,Me-2,5-DMPEA
  
  88.7%
  
  8
  
  4B-MAR
  
  88.6%
  
  9
  
  Tryptophol
  
  88.6%
  
  10
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.6%
  
  11
  
  2,3-HMeMMPEA
  
  88.6%
  
  12
  
  homo-PMA
  
  88.6%
  
  13
  
  1-(2,6-Dimethoxyphen...
  
  88.6%
  
  14
  
  F2-MDA
  
  DiFMDA
  
  88.6%
  
  15
  
  N,N-Me-2,5-HMPEA
  
  88.6%
  
  16
  
  BODM
  
  88.6%
  
  17
  
  IM
  
  Isomescaline
  
  88.6%
  
  18
  
  β,3,4-TMPEA
  
  88.5%
  
  19
  
  BO3MM
  
  88.5%
  
  20
  
  N-Methylhomoveratryl...
  
  88.4%
- 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
  
  fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  2
  
  NEP
  
  NEP
  
  N-Ethylpentedrone
  
  3
  
  DOM
  
  dom
  
  DOM
  
  2,5-Dimethoxy-4-meth...
  
  DOM
  
  DOM
  
  2,5-Dimethoxy-4-meth...
  
  4
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  39.5%
  
  5
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.3%
  
  6
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  39.1%
  
  7
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  38.9%
  
  8
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  38.9%
  
  9
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.9%
  
  10
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  38.8%
  
  11
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.7%
  
  12
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  38.5%
  
  13
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  38.5%
  
  14
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  38.4%
  
  15
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  38.4%
  
  16
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  38.4%
  
  17
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  38.4%
  
  18
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  38.4%
  
  19
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  38.4%
  
  20
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.4%
  
  21
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  38.3%
  
  22
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  38.3%
  
  23
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.8%
  
  24
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.8%
  
  25
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.5%
  
  26
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.9%
  
  27
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  36.5%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  36.4%
  
  29
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  36.4%
  
  30
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  36.4%
- Affinités de liaison avec une liste de 34 sites de fixation prédéfinis. Ces affinités sont utilisées pour calculer les similitudes des interactions.
  
  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 de cette molécule avec le métabolisme ?

Réactions qui métabolisent cette molécule

Thioether S-methylation

Produit:

InChI=1S/C13H19F3NS/...

Enzymes: EC 2.1.1.96

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Produit:

InChI=1S/C12H16F3NOS...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C12H16F3NOS...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C12H16F3NOS...

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

S-Oxidation of alkylarylthioether to sulfoxide

Produit:

InChI=1S/C12H16F3NOS...

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

Hydroxylation of terminal methyl

Produit:

InChI=1S/C12H16F3NOS...

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

Hydroxylation of terminal methyl

Produit:

InChI=1S/C12H16F3NOS...

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

Terminal desaturation

Produit:

InChI=1S/C12H14F3NS/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: Acetaldehyde

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

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: InChI=1S/C10H12...

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

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: Ethylamine

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

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: InChI=1S/C10H9F...

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

Réactions produites par le métabolisme à partir de cette molécule

Thioether S-methylation

Produit:

InChI=1S/C13H19F3NS/...

Enzymes: EC 2.1.1.96

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Produit:

InChI=1S/C12H16F3NOS...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C12H16F3NOS...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C12H16F3NOS...

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

S-Oxidation of alkylarylthioether to sulfoxide

Produit:

InChI=1S/C12H16F3NOS...

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

Hydroxylation of terminal methyl

Produit:

InChI=1S/C12H16F3NOS...

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

Hydroxylation of terminal methyl

Produit:

InChI=1S/C12H16F3NOS...

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

Terminal desaturation

Produit:

InChI=1S/C12H14F3NS/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: Acetaldehyde

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

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: InChI=1S/C10H12...

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

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: Ethylamine

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

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: InChI=1S/C10H9F...

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

Flutiorex

Tiflorex

Similitudes

DET

det

DET

DET

N,N-diethyl-2-(1H-in...

Diethyltryptamine

5-EtO-EIPT

DPT

dpt

DPT

DPT

Dipropyltryptamine

4-HO-DET

4-ho-det

4-HO-DET

4-HO-DET

4-HO-DET

5-MeO-MPT

EBT

5-HO-DPT

EPT

ept

EPT

EPT

Ethylpropyltryptamin...

5-MeO-DBT

5-MeO-DBT

4-HO-DPT

4-ho-dpt

4-HO-DPT

4-HO-DPT

4-HO-DPT

4-HO-EPT

4-ho-ept

4-HO-EPT

4-HO-EPT

4-HO-EPT

5-EtO-MET

5-EtO-DPT

4-AcO-EIPT

4-ProO-DMT

4-PrO-DMT

5-EtO-MPT

5-MeO-DET

5-MeO-DET

5-EtO-DET

5-meo-dpt

5-MeO-DPT

5-MeO-DPT

4-AcO-PIPT

5-MeO-EPT

5-MeO-EPT

5-AcO-MET

4-AcO-MET

4-aco-met

4-AcO-MET

4-AcO-MET

4-Acetoxy-MET

4-AcO-MPT

5-AcO-DET

5-AcO-DPT

4-AcO-DET

4-aco-det

4-AcO-DET

4-AcO-DET

4-Acetoxy-DET

4-aco-dpt

4-AcO-DPT

4-AcO-DPT

5-AcO-EPT

4-AcO-EPT

cB-α-PVP

N-Me-N-Pr-pentylone

4-Fluoro-3-Methyl α-...

MFPVP

EIPT

Ethylisopropyltrypta...