Compounds.

Similitudes

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.

Compuestos estructuralmente más similares. El porcentaje es una medida de cuán estructuralmente similares son esas moléculas, lo cual a menudo está fuertemente correlacionado con sus efectos.

1

4-cmc

4-CMC

4-CMC

4-Chloromethcathinon...

2

2-MeOMC

3

2-HO-N-Me-5-EA-βk

4

4-Cl-3-MMC

4-Cl-3-MMC

49.0%

5

3-MPC

49.0%

6

ETH-CAT

ethylcathinone

Ethcathinone

ETH-CAT

Ethcathinone

49.0%

7

neb

NEB

N-Ethylbuphedrone

49.0%

8

3,4-DMMC

3,4-Dimethylmethcath...

49.0%

9

4-Me-N-Propylcathino...

49.0%

10

3-meomc

3-MeOMC

49.0%

11

Methcathinone

Methcathinone

Methcathinone

49.0%

12

methedrone

Methedrone

Methedrone

49.0%

13

2-mec

2-MEC

49.0%

14

2-MEB

49.0%

15

4-epd

ethyl-pentedrone

4-EPD

49.0%

16

3-mec

3-MEC

48.9%

17

4-fluoropentedrone

4F-Pentedrone

48.9%

18

4-MEC

4-mec

4-MEC

4-MEC

4-Methylethcathinone

48.9%

19

Pentedrone

pentedrone

Pentedrone

Pentedrone

Pentedrone

48.9%

20

4-CPD

48.9%

21

Mexedrone

mexedrone

Mexedrone

Mexedrone

Mexedrone

48.9%

22

4-Me-Hexedrone

48.9%

23

2-MMC

2-mmc

2-MMC

2-MMC

2-Methylmethcathinon...

48.9%

24

3-MMC

3-mmc

3-MMC

3-MMC

3-Methylmethcathinon...

48.8%

25

Mephedrone

mephedrone

4-MMC

Mephedrone

4-MMC / Méphédrone

Mephedrone

48.8%

26

buphedrone

Buphedrone

Buphedrone

48.8%

27

4-emc

4-EMC

4-Ethylmethcathinone

48.7%

28

4-mpd

4-Methylpentedrone

4-Methylpentedrone

48.7%

29

4-Methylbuphedrone

Verificar en wiki

48.3%

30

4-Methylbuphedrone

0.0%
Similitudes calculadas en base a las afinidades de las moléculas con el sitio de acoplamiento de proteínas seleccionado.
- Lista de compuestos que tienen las afinidades de sitios de acoplamiento más similares. El porcentaje es una medida de cuán similares son las afinidades de unión de las moléculas, lo que debería ser un indicador de cuán similarmente interactúan con el cerebro.
  
  1
  
  EPT
  
  ept
  
  EPT
  
  EPT
  
  Ethylpropyltryptamin...
  
  2
  
  amfecloral
  
  Amfecloral
  
  Amfecloral
  
  3
  
  MSBT
  
  4
  
  DET
  
  det
  
  DET
  
  DET
  
  N,N-diethyl-2-(1H-in...
  
  Diethyltryptamine
  
  84.0%
  
  5
  
  3,5-Cl-4-MA
  
  84.0%
  
  6
  
  RU-24969
  
  RU 24969
  
  RU-24,969
  
  84.0%
  
  7
  
  MPMI
  
  MPMI (drug)
  
  84.0%
  
  8
  
  5-Fluoro-AET
  
  5-Fluoro-AET
  
  84.0%
  
  9
  
  6-Chloro-DMT
  
  83.9%
  
  10
  
  5,6-Dibromo-T
  
  5,6-Dibromotryptamin...
  
  83.9%
  
  11
  
  5-IPrO-AMT
  
  83.9%
  
  12
  
  4f-pvp
  
  4F-PVP
  
  1-(4-fluorophenyl)-2...
  
  4'-Fluoro-α-pyrrolid...
  
  83.8%
  
  13
  
  5-MeO-α-methyl-DMT
  
  83.8%
  
  14
  
  Oxaflozane
  
  Oxaflozane
  
  83.7%
  
  15
  
  MBT
  
  Methylbutyltryptamin...
  
  83.6%
  
  16
  
  ED-pyr-A
  
  83.3%
  
  17
  
  pyr-T
  
  Pyr-T
  
  83.0%
  
  18
  
  7-Ethyl-DMT
  
  82.9%
  
  19
  
  SN-22
  
  SN-22
  
  81.9%
- Lista de compuestos que tienen las afinidades de sitios de acoplamiento más similares y también tienen interacciones altas con receptores de dopamina. Esto es, por lo tanto, un indicador de cuánto estimula esta molécula los receptores de dopamina.
  
  1
  
  BO3MA
  
  2
  
  4-FPO
  
  3
  
  4B-MAR
  
  4
  
  3-MeO-MA
  
  3-Methoxymethampheta...
  
  88.5%
  
  5
  
  N,N-Me-2,5-HMPEA
  
  88.5%
  
  6
  
  IM
  
  Isomescaline
  
  88.5%
  
  7
  
  25H-NMe
  
  88.4%
  
  8
  
  6-Bromo-T
  
  6-Bromotryptamine
  
  88.4%
  
  9
  
  DESOXY
  
  DESOXY
  
  88.4%
  
  10
  
  1-(3,5-Dimethoxyphen...
  
  88.4%
  
  11
  
  β,3,4-TMPEA
  
  88.4%
  
  12
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.4%
  
  13
  
  BO3MM
  
  88.3%
  
  14
  
  4C-MAR
  
  88.3%
  
  15
  
  N-Methylhomoveratryl...
  
  88.3%
  
  16
  
  N-Me-3,5-DMPEA
  
  88.3%
  
  17
  
  β,N-Me-4-MPEA
  
  88.3%
  
  18
  
  β,N-Me-2-MPEA
  
  88.3%
  
  19
  
  2,3-HMeMMPEA
  
  88.3%
  
  20
  
  DESMETHYL-M
  
  88.3%
- 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
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  2
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  3
  
  Triazolam
  
  triazolam
  
  Triazolam
  
  Triazolam
  
  Triazolam
  
  4
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  39.1%
  
  5
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  38.7%
  
  6
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.6%
  
  7
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  38.5%
  
  8
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  38.5%
  
  9
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  38.3%
  
  10
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.2%
  
  11
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  38.2%
  
  12
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  38.1%
  
  13
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.0%
  
  14
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  37.9%
  
  15
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  37.9%
  
  16
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  37.9%
  
  17
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  37.9%
  
  18
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  37.9%
  
  19
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  37.9%
  
  20
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  37.9%
  
  21
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  37.9%
  
  22
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  37.3%
  
  23
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  36.8%
  
  24
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.4%
  
  25
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  36.2%
  
  26
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.1%
  
  27
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  35.7%
  
  28
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  35.6%
  
  29
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  35.6%
  
  30
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  35.6%
- Afinidades de unión con una lista de 34 sitios de acoplamiento predefinidos. Estas afinidades se utilizan para calcular las similitudes de interacciones.
  
  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
Interacción de esta molécula con el metabolismo ?

Reacciones que metabolizan esta molécula

Hydroxylation of aromatic carbon para to halide group

Producto:

InChI=1S/C11H11Cl2NO...

Enzimas: CYP1A2, CYP2E1, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Producto:

InChI=1S/C11H11Cl2NO...

Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Producto:

InChI=1S/C11H11Cl2NO...

Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Producto:

InChI=1S/C11H11Cl2NO...

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

Hydroxylation of aromatic carbon ortho to halide group

Producto:

InChI=1S/C11H11Cl2NO...

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

Hydroxylation of alicyclic tertiary carbon

Producto:

InChI=1S/C11H11Cl2NO...

Enzimas: CYP1A2

Reacciones que el metabolismo produce a partir de esta molécula

Hydroxylation of aromatic carbon para to halide group

Producto:

InChI=1S/C11H11Cl2NO...

Enzimas: CYP1A2, CYP2E1, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Producto:

InChI=1S/C11H11Cl2NO...

Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Producto:

InChI=1S/C11H11Cl2NO...

Enzimas: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Producto:

InChI=1S/C11H11Cl2NO...

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

Hydroxylation of aromatic carbon ortho to halide group

Producto:

InChI=1S/C11H11Cl2NO...

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

Hydroxylation of alicyclic tertiary carbon

Producto:

InChI=1S/C11H11Cl2NO...

Enzimas: CYP1A2

Amitifadine

Amitifadine

Amitifadine

DOV-216,303

DOV-102,677

Amitifadine

Similitudes

4-cmc

4-CMC

4-CMC

4-Chloromethcathinon...

2-MeOMC

2-HO-N-Me-5-EA-βk

4-Cl-3-MMC

4-Cl-3-MMC

3-MPC

ETH-CAT

ethylcathinone

Ethcathinone

ETH-CAT

Ethcathinone

neb

NEB

N-Ethylbuphedrone

3,4-DMMC

3,4-Dimethylmethcath...

4-Me-N-Propylcathino...

3-meomc

3-MeOMC

Methcathinone

Methcathinone

Methcathinone

methedrone

Methedrone

Methedrone

2-mec

2-MEC

2-MEB

4-epd

ethyl-pentedrone

4-EPD

3-mec

3-MEC

4-fluoropentedrone

4F-Pentedrone

4-MEC

4-mec

4-MEC

4-MEC

4-Methylethcathinone

Pentedrone

pentedrone

Pentedrone

Pentedrone

Pentedrone

4-CPD

Mexedrone

mexedrone

Mexedrone

Mexedrone

Mexedrone

4-Me-Hexedrone

2-MMC

2-mmc

2-MMC

2-MMC

2-Methylmethcathinon...

3-MMC

3-mmc

3-MMC

3-MMC

3-Methylmethcathinon...

Mephedrone

mephedrone

4-MMC

Mephedrone

4-MMC / Méphédrone

Mephedrone

buphedrone

Buphedrone