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

Platinum tetrachlori...

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Platinum(4+) tetrach...

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2

Iridium tetrachlorid...

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3

Vanadium tetrachlori...

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Vanadium (IV) chlori...

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4

Tin tetrachloride

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Einecs 215-689-5

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49.6%

5

Zirconium tetrachlor...

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49.6%

6

Methylmagnesium chlo...

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49.6%

7

Aluminum(III) Chlori...

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Aluminum Chloride

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49.6%

8

Chromium chloride (C...

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Chromium chloride

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49.6%

9

Gallium trichloride

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Gallium monochloride

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49.6%

10

Antimony trichloride

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Antimony (III) chlor...

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49.6%

11

Indium chloride (InC...

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Indium (111In) chlor...

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49.6%

12

Thallium chloride (T...

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Thallium chloride

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49.6%

13

Zirconium(IV) oxychl...

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49.6%

14

Cesium chloride

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49.6%

15

Beryllium chloride

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CID 5357691

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49.6%

16

Nickel chloride

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Nickel-63(II) chlori...

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Nickel chloride

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49.6%

17

Lead chloride

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49.6%

18

Cadmium muriaticum

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Cadmium chloride

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49.6%

19

Manganese (II) chlor...

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Manganese dichloride

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49.6%

20

Palladium(II) chlori...

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49.6%

21

Stannous chloride an...

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Stannous chloride

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49.6%

22

Cupric chloride

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Cupricchloride

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49.6%

23

Chromium chloride (C...

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chromium(II) dichlor...

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49.6%

24

Cobalt chloride

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49.6%

25

Platinum(II) dichlor...

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Platinum(II) chlorid...

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49.6%

26

Mercuric chloride

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Mercury(2+) dichlori...

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49.6%

27

Trichlorooxovanadium...

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49.5%

28

Platinate(2-), hexac...

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49.2%

29

Ruthenium red

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49.2%

30

Transplatin

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Cisplatin

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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
  
  DOCEP
  
  2
  
  Pentylone
  
  pentylone
  
  MDMVP
  
  Pentylone
  
  3
  
  DEONE
  
  4
  
  ED-mor-PEA
  
  84.3%
  
  5
  
  Methysticin
  
  84.2%
  
  6
  
  MTDEA
  
  84.2%
  
  7
  
  4-[2-(Dimethylamino)...
  
  84.2%
  
  8
  
  N-[1-(2H-1,3-Benzodi...
  
  84.1%
  
  9
  
  4-TFA-HHMA
  
  84.1%
  
  10
  
  Kava
  
  kava
  
  84.0%
  
  11
  
  F2-MBDB
  
  83.9%
  
  12
  
  4-CPD
  
  83.9%
  
  13
  
  ED-pyr-PEA
  
  83.9%
  
  14
  
  Dipentylone
  
  Dipentylone
  
  83.9%
  
  15
  
  5,6,7,8-Tetrahydroya...
  
  83.8%
  
  16
  
  Clonidine
  
  clonidine
  
  Clonidine
  
  Clonidine
  
  Clonidine
  
  Clonidine
  
  Clonidine
  
  83.7%
  
  17
  
  Camfetamine
  
  Camfetamine
  
  83.4%
  
  18
  
  Farampator
  
  Farampator
  
  82.7%
  
  19
  
  Kavain
  
  82.3%
- 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
  
  α-Isosafrole
  
  β-Isosafrole
  
  Isosafrole
  
  2
  
  2-Bromosafrole
  
  3
  
  2Me3Ph glycidate
  
  4
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.6%
  
  5
  
  β-HO-2-M-5-MeA
  
  88.5%
  
  6
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  88.5%
  
  7
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.5%
  
  8
  
  β,3,4-TMPEA
  
  88.4%
  
  9
  
  2,3-HMeMMPEA
  
  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
  
  Ephylone
  
  Ephylone
  
  N-Ethylpentylone
  
  2
  
  Cannabis
  
  cannabis
  
  Cannabisol
  
  3
  
  DOB
  
  dob
  
  DOB
  
  DOB
  
  Brolamfetamine
  
  2,5-Dimethoxy-4-brom...
  
  4
  
  Diclazepam
  
  diclazepam
  
  Diclazepam
  
  2-Chlorodiazepam
  
  Diclazépam
  
  Diclazepam
  
  30.1%
  
  5
  
  4-AcO-MET
  
  4-aco-met
  
  4-AcO-MET
  
  4-AcO-MET
  
  4-Acetoxy-MET
  
  29.8%
  
  6
  
  A-PVP
  
  a-pvp
  
  α-PVP
  
  A-PVP
  
  2pyrrolidin-1-yl-1-p...
  
  Alpha-Pyrrolidinopen...
  
  29.8%
  
  7
  
  Ethylphenidate
  
  ethylphenidate
  
  EPH
  
  Ethylphénidate
  
  Ethylphenidate
  
  29.8%
  
  8
  
  Pethidine
  
  demerol
  
  Meperidine
  
  Meperidine
  
  Péthidine
  
  Meperidine
  
  Pethidine
  
  29.8%
  
  9
  
  Methoxetamine
  
  mxe
  
  MXE
  
  Méthoxyétamine
  
  Methoxetamine
  
  29.8%
  
  10
  
  4-AcO-DET
  
  4-aco-det
  
  4-AcO-DET
  
  4-AcO-DET
  
  4-Acetoxy-DET
  
  29.5%
  
  11
  
  DET
  
  det
  
  DET
  
  DET
  
  N,N-diethyl-2-(1H-in...
  
  Diethyltryptamine
  
  29.5%
  
  12
  
  MiPT
  
  mipt
  
  MIPT
  
  MiPT
  
  Methylisopropyltrypt...
  
  29.5%
  
  13
  
  4-HO-MiPT
  
  4-ho-mipt
  
  4-HO-MIPT
  
  4-HO-MiPT
  
  4-HO-MiPT
  
  29.5%
  
  14
  
  Methylphenidate
  
  methylphenidate
  
  MPH
  
  Methylphenidate
  
  Daytrana
  
  Méthylphénidate
  
  Dexmethylphenidate
  
  Methylphenidate
  
  Dexmethylphenidate
  
  29.5%
  
  15
  
  4-methylaminorex
  
  4-Methylaminorex
  
  4-Methylaminorex
  
  29.4%
  
  16
  
  DOI
  
  doi
  
  DOI
  
  DOI
  
  (R)-1-(4-iodo-2,5-di...
  
  2,5-Dimethoxy-4-iodo...
  
  29.4%
  
  17
  
  3-cmc
  
  3-CMC
  
  3-CMC
  
  3-Chloromethcathinon...
  
  29.2%
  
  18
  
  2-MMC
  
  2-mmc
  
  2-MMC
  
  2-MMC
  
  2-Methylmethcathinon...
  
  29.0%
  
  19
  
  2C-T
  
  2c-t
  
  2C-T
  
  2C-T
  
  29.0%
  
  20
  
  2C-D
  
  2c-d
  
  2C-D
  
  2C-D
  
  2C-D
  
  29.0%
  
  21
  
  PMMA
  
  4-MeO-MA
  
  Para-Methoxy-N-methy...
  
  29.0%
  
  22
  
  Gaboxadol
  
  Gaboxadol
  
  Gaboxadol
  
  29.0%
  
  23
  
  2-FEA
  
  2-fea
  
  2-FEA
  
  2-FEA
  
  29.0%
  
  24
  
  5-MeO-DALT
  
  5-meo-dalt
  
  5-MeO-DALT
  
  5-MeO-DALT
  
  5-MeO-DALT
  
  29.0%
  
  25
  
  MMDA
  
  MMDA
  
  MMDA
  
  MMDA (drug)
  
  29.0%
  
  26
  
  Phenmetrazine
  
  phenmetrazine
  
  Phenmetrazine
  
  trans-Phenmetrazine
  
  Phenmetrazine
  
  Phenmetrazine
  
  Phenmetrazine
  
  29.0%
  
  27
  
  Mephedrone
  
  mephedrone
  
  4-MMC
  
  Mephedrone
  
  4-MMC / Méphédrone
  
  Mephedrone
  
  29.0%
  
  28
  
  2,5-DMA
  
  2,5-DMA
  
  1-(2,5-dimethoxyphen...
  
  29.0%
  
  29
  
  3-FEA
  
  3-fea
  
  3-Fluoroethamphetami...
  
  3-FEA
  
  3-Fluoroethamphetami...
  
  29.0%
  
  30
  
  MPT
  
  MPT
  
  Methylpropyltryptami...
  
  28.9%
- 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

O-Hydroxylation of monosubstituted benzene

Producto:

Metabolite: InChI=1S/C14H12...

Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

O-Aryl demethylation

Producto:

Metabolite: InChI=1S/C13H10...

Enzimas: CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Producto:

Metabolite: InChI=1S/C14H12...

Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Epoxidation of vinyl ether

Producto:

InChI=1S/C14H12O4/c1...

Enzimas: CYP1A2, CYP3A4

Epoxidation of vinyl ether

Producto:

InChI=1S/C14H12O4/c1...

Enzimas: CYP1A2, CYP3A4

Epoxidation of alkene

Producto:

Metabolite: InChI=1S/C14H12...

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

Reacciones que el metabolismo produce a partir de esta molécula

O-Hydroxylation of monosubstituted benzene

Producto:

Metabolite: InChI=1S/C14H12...

Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

O-Aryl demethylation

Producto:

Metabolite: InChI=1S/C13H10...

Enzimas: CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Producto:

Metabolite: InChI=1S/C14H12...

Enzimas: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Epoxidation of vinyl ether

Producto:

InChI=1S/C14H12O4/c1...

Enzimas: CYP1A2, CYP3A4

Epoxidation of vinyl ether

Producto:

InChI=1S/C14H12O4/c1...

Enzimas: CYP1A2, CYP3A4

Epoxidation of alkene

Producto:

Metabolite: InChI=1S/C14H12...

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

Desmethoxyyangonin

Desmethoxyyangonin

Similitudes

Platinum tetrachlori...

Platinum(4+) tetrach...

Iridium tetrachlorid...

Vanadium tetrachlori...

Vanadium (IV) chlori...

Tin tetrachloride

Einecs 215-689-5

Zirconium tetrachlor...

Methylmagnesium chlo...

Aluminum(III) Chlori...

Aluminum Chloride

Chromium chloride (C...

Chromium chloride

Gallium trichloride

Gallium monochloride

Antimony trichloride

Antimony (III) chlor...

Indium chloride (InC...

Indium (111In) chlor...

Thallium chloride (T...

Thallium chloride

Zirconium(IV) oxychl...

Cesium chloride

Beryllium chloride

CID 5357691

Nickel chloride

Nickel-63(II) chlori...

Nickel chloride

Lead chloride

Cadmium muriaticum

Cadmium chloride

Manganese (II) chlor...

Manganese dichloride

Palladium(II) chlori...

Stannous chloride an...

Stannous chloride

Cupric chloride

Cupricchloride

Chromium chloride (C...

chromium(II) dichlor...

Cobalt chloride

Platinum(II) dichlor...

Platinum(II) chlorid...

Mercuric chloride

Mercury(2+) dichlori...

Trichlorooxovanadium...

Platinate(2-), hexac...

Ruthenium red

Transplatin

Cisplatin

DOCEP

Pentylone

pentylone

MDMVP

Pentylone

DEONE

ED-mor-PEA

Methysticin

MTDEA

4-[2-(Dimethylamino)...

N-[1-(2H-1,3-Benzodi...

4-TFA-HHMA

Kava

kava

F2-MBDB

4-CPD

ED-pyr-PEA

Dipentylone

Dipentylone

5,6,7,8-Tetrahydroya...

Clonidine

clonidine

Clonidine

Clonidine

Clonidine

Clonidine

Clonidine