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

bk-6-MAPB

2

4-cic

4-CIC

3

4-mpd

4-Methylpentedrone

4-Methylpentedrone

4

1-Phenyl-2-[(propan-...

49.0%

5

Isohexedrone

49.0%

6

buphedrone

Buphedrone

Buphedrone

49.0%

7

4-MEC

4-mec

4-MEC

4-MEC

4-Methylethcathinone

49.0%

8

NRG-3

Vérifier sur isomerdesign

BMAPN

Vérifier sur wiki

49.0%

9

3-mec

3-MEC

49.0%

10

4-BMC

4-Bromomethcathinone

49.0%

11

3-BMC

49.0%

12

Mexedrone

mexedrone

Mexedrone

Mexedrone

Mexedrone

49.0%

13

2-mec

2-MEC

49.0%

14

4-fmc

4-FMC

Flephedrone

49.0%

15

3-fmc

3-FMC

3-Fluoromethcathinon...

48.9%

16

3-meomc

3-MeOMC

48.9%

17

methedrone

Methedrone

Methedrone

48.9%

18

4-Methylbuphedrone

Vérifier sur wiki

48.9%

19

4-cmc

4-CMC

4-CMC

4-Chloromethcathinon...

48.9%

20

3-cmc

3-CMC

3-CMC

3-Chloromethcathinon...

48.9%

21

4-Methylbuphedrone

48.9%

22

2-MeOMC

48.9%

23

3-Methylflephedrone

48.9%

24

4-emc

4-EMC

4-Ethylmethcathinone

48.9%

25

4-Cl-3-MMC

4-Cl-3-MMC

48.8%

26

3,4-DMMC

3,4-Dimethylmethcath...

48.8%

27

Methcathinone

Methcathinone

Methcathinone

48.8%

28

Mephedrone

mephedrone

4-MMC

Mephedrone

4-MMC / Méphédrone

Mephedrone

48.6%

29

3-MMC

3-mmc

3-MMC

3-MMC

3-Methylmethcathinon...

48.5%
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
  
  BO3MA
  
  2
  
  4-Phenylpiperidine
  
  3
  
  3-BZM
  
  4
  
  NNDMA
  
  Dimethylamphetamine
  
  82.9%
  
  5
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  82.8%
  
  6
  
  ETH-CAT
  
  ethylcathinone
  
  Ethcathinone
  
  ETH-CAT
  
  Ethcathinone
  
  82.6%
  
  7
  
  Mephedrone
  
  mephedrone
  
  4-MMC
  
  Mephedrone
  
  4-MMC / Méphédrone
  
  Mephedrone
  
  82.6%
  
  8
  
  4-Chloroamphetamine
  
  Para-chloroamphetami...
  
  Para-Chloroamphetami...
  
  82.6%
  
  9
  
  homo-β,N-MePEA
  
  82.5%
  
  10
  
  Phenpromethamine
  
  Phenpromethamine
  
  82.5%
  
  11
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  82.4%
  
  12
  
  3-Methylamphetamine
  
  3-Methylamphetamine
  
  82.4%
  
  13
  
  Tolazoline
  
  Tolazoline
  
  Tolazoline
  
  82.4%
  
  14
  
  4-fmc
  
  4-FMC
  
  Flephedrone
  
  82.3%
  
  15
  
  4-MeA
  
  4-Methylamphetamine
  
  82.2%
  
  16
  
  α-Et-PEA
  
  Phenylisobutylamine
  
  82.2%
  
  17
  
  HMA
  
  81.8%
  
  18
  
  2,3-HMeA
  
  81.4%
  
  19
  
  1-Chloro-N-methyl-1-...
  
  81.1%
- 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
  
  Triazolam
  
  triazolam
  
  Triazolam
  
  Triazolam
  
  Triazolam
  
  2
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  3
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  4
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  39.1%
  
  5
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.9%
  
  6
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  38.8%
  
  7
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  38.7%
  
  8
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  38.6%
  
  9
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  38.5%
  
  10
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  38.3%
  
  11
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.3%
  
  12
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  38.3%
  
  13
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.2%
  
  14
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  38.1%
  
  15
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  38.1%
  
  16
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  38.1%
  
  17
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  38.1%
  
  18
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  38.1%
  
  19
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  38.1%
  
  20
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  38.1%
  
  21
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  38.0%
  
  22
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  37.2%
  
  23
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.1%
  
  24
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.3%
  
  25
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.2%
  
  26
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  36.2%
  
  27
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  35.9%
  
  28
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  35.8%
  
  29
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  35.7%
  
  30
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  35.7%
- 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

Reduction of carbonyl

Produit:

InChI=1S/C11H17NO/c1...

Enzymes: EC 1.1.1.184

Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring

Produit:

InChI=1S/C11H15NO2/c...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C11H15NO2/c...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C11H15NO2/c...

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

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C11H15NO2/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C11H15NO2/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of terminal methyl

Produit:

InChI=1S/C11H15NO2/c...

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

Terminal desaturation

Produit:

InChI=1S/C11H13NO/c1...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: InChI=1S/C10H10...

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

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: Methylamine

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

N-Dealkylation of acyclic secondary amine

Produit:

InChI=1S/C10H13NO/c1...

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

Réactions produites par le métabolisme à partir de cette molécule

Reduction of carbonyl

Produit:

InChI=1S/C11H17NO/c1...

Enzymes: EC 1.1.1.184

Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring

Produit:

InChI=1S/C11H15NO2/c...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C11H15NO2/c...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C11H15NO2/c...

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

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C11H15NO2/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C11H15NO2/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of terminal methyl

Produit:

InChI=1S/C11H15NO2/c...

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

Terminal desaturation

Produit:

InChI=1S/C11H13NO/c1...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: InChI=1S/C10H10...

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

N-Dealkylation of acyclic secondary amine

Produit:

Metabolite: Methylamine

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

N-Dealkylation of acyclic secondary amine

Produit:

InChI=1S/C10H13NO/c1...

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

2-mmc

2-MMC

2-MMC

2-MMC

2-Methylmethcathinon...

Similitudes

bk-6-MAPB

4-cic

4-CIC

4-mpd

4-Methylpentedrone

4-Methylpentedrone

1-Phenyl-2-[(propan-...

Isohexedrone

buphedrone

Buphedrone

Buphedrone

4-MEC

4-mec

4-MEC

4-MEC

4-Methylethcathinone

NRG-3

BMAPN

3-mec

3-MEC

4-BMC

4-Bromomethcathinone

3-BMC

Mexedrone

mexedrone

Mexedrone

Mexedrone

Mexedrone

2-mec

2-MEC

4-fmc

4-FMC

Flephedrone

3-fmc

3-FMC

3-Fluoromethcathinon...

3-meomc

3-MeOMC

methedrone

Methedrone

Methedrone

4-Methylbuphedrone

4-cmc

4-CMC

4-CMC

4-Chloromethcathinon...

3-cmc

3-CMC

3-CMC

3-Chloromethcathinon...

4-Methylbuphedrone

2-MeOMC

3-Methylflephedrone

4-emc

4-EMC

4-Ethylmethcathinone

4-Cl-3-MMC

4-Cl-3-MMC

3,4-DMMC

3,4-Dimethylmethcath...

Methcathinone

Methcathinone

Methcathinone

Mephedrone

mephedrone

4-MMC

Mephedrone

4-MMC / Méphédrone

Mephedrone

3-MMC

3-mmc

3-MMC

3-MMC

3-Methylmethcathinon...