Compounds.

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

C.I. Direct Orange 8...

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2

RB 2

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3

Pigment Red 49:1

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4

NSC-30171

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49.0%

5

C.I. Direct Blue 218

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49.0%

6

C.I. Direct green 1

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49.0%

7

NSC-87877

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49.0%

8

Brilliant Red

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49.0%

9

C.I. Direct Red 39

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49.0%

10

Direct blue 15

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49.0%

11

Naphthol Blue Black

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48.9%

12

C.I. Direct Red 2

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48.9%

13

NSC-58046

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48.9%

14

Trypan blue

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TRYPAN BLUE

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48.9%

15

C.I. Acid Red 114

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48.9%

16

T611

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48.9%

17

Chicago Sky Blue 6B

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48.9%

18

EVANS BLUE

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48.9%

19

Congo red

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48.9%

20

Allura Red AC

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48.9%

21

Acid Red 26

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48.9%

22

Orange I

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48.9%

23

C.I. Direct Blue 6

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48.9%

24

C.I. Direct Blue 2

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48.8%

25

Ponceau 4R

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48.8%

26

Sunset Yellow FCF

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48.8%

27

Amaranth

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48.8%

28

Orange G

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48.7%

29

Acid red 25

Check on pubchem

48.4%

30

Carmoisine

Check on pubchem

0.0%
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
  
  Nomifensine
  
  Nomifensine
  
  Nomifensine
  
  Nomifensine
  
  2
  
  (6-Methyl-9,10-dideh...
  
  lysergol
  
  Lysergol
  
  3
  
  MBM
  
  4
  
  Methylatropine
  
  Methylatropine
  
  84.5%
  
  5
  
  4-HO-MCPT
  
  84.5%
  
  6
  
  MPMI
  
  MPMI (drug)
  
  84.5%
  
  7
  
  2-Methyl-DET
  
  2-Me-DET
  
  84.5%
  
  8
  
  Isohexylone
  
  Isohexylone
  
  84.5%
  
  9
  
  7-Methyl-5-MeO-DMT
  
  5-Methoxy-7,N,N-trim...
  
  84.5%
  
  10
  
  Vabicaserin
  
  Vabicaserin
  
  Vabicaserin
  
  84.5%
  
  11
  
  Metralindole
  
  84.4%
  
  12
  
  Buflomedil
  
  Buflomedil
  
  84.4%
  
  13
  
  (6-Methyl-8,9-didehy...
  
  84.4%
  
  14
  
  6-Fluoro-DET
  
  6-Fluoro-DET
  
  84.3%
  
  15
  
  d-Lysergic acid
  
  lysergic acid
  
  Lysergic acid
  
  84.2%
  
  16
  
  7-Bromo-DMT
  
  84.0%
  
  17
  
  6,8-Dimethyl-9,10-di...
  
  83.8%
  
  18
  
  7-Chloro-DMT
  
  83.7%
  
  19
  
  2C-T-25
  
  83.7%
- 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
  
  β-HO-2-M-5-MeA
  
  2
  
  2-Bromosafrole
  
  3
  
  N,N-Me-HME
  
  4
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.6%
  
  5
  
  β-Me-DMPEA
  
  88.6%
  
  6
  
  3-TIM
  
  88.6%
  
  7
  
  N-Me-DME
  
  88.6%
  
  8
  
  Deterenol
  
  Deterenol
  
  88.6%
  
  9
  
  6-Bromo-T
  
  6-Bromotryptamine
  
  88.6%
  
  10
  
  F2-MDA
  
  DiFMDA
  
  88.6%
  
  11
  
  Tryptophol
  
  88.6%
  
  12
  
  BODM
  
  88.5%
  
  13
  
  N-Me-DMPEA-3
  
  88.5%
  
  14
  
  N-Methylhomoveratryl...
  
  88.5%
  
  15
  
  N-Me-3,5-DMPEA
  
  88.5%
  
  16
  
  4-FPO
  
  88.5%
  
  17
  
  IM
  
  Isomescaline
  
  88.5%
  
  18
  
  2,3-HMeMMPEA
  
  88.4%
  
  19
  
  3-MeO-MA
  
  3-Methoxymethampheta...
  
  88.4%
  
  20
  
  β,3,4-TMPEA
  
  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
  
  MET
  
  met
  
  Methionine
  
  MET
  
  D-Methionine
  
  2
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  3
  
  5-MeO-DMT
  
  5-meo-dmt
  
  5-MeO-DMT
  
  5-MeO-DMT
  
  5-MEO-DMT
  
  5-MeO-DMT
  
  4
  
  2M2B
  
  2-methyl-2-butanol
  
  2-Methyl-2-butanol
  
  2M2B
  
  Tert-Amyl alcohol
  
  31.3%
  
  5
  
  2c-ip
  
  2C-IP
  
  2C-iP
  
  31.1%
  
  6
  
  tiletamine
  
  Tiletamine
  
  Tiletamine
  
  Tiletamine
  
  31.0%
  
  7
  
  mbdb
  
  METHYL-J
  
  MBDB
  
  31.0%
  
  8
  
  Mexedrone
  
  mexedrone
  
  Mexedrone
  
  Mexedrone
  
  Mexedrone
  
  31.0%
  
  9
  
  3,6-dmpm
  
  3,6-DMPM
  
  2-Phenyl-3,6-dimethy...
  
  31.0%
  
  10
  
  hexobarbital
  
  Hexobarbital
  
  Hexobarbital
  
  31.0%
  
  11
  
  Butylone
  
  butylone
  
  Butylone
  
  Butylone
  
  Butylone
  
  30.9%
  
  12
  
  cloxazolam
  
  Cloxazolam
  
  Cloxazolam
  
  30.8%
  
  13
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  30.8%
  
  14
  
  Isopropylphenidate
  
  isopropylphenidate
  
  IPH
  
  Isopropylphénidate
  
  Isopropylphenidate
  
  30.7%
  
  15
  
  Galantamine
  
  Galanthamine
  
  Galantamin
  
  Galantamine
  
  Galantamine
  
  Galantamine
  
  30.7%
  
  16
  
  MXPr
  
  MXPr
  
  Methoxpropamine
  
  30.6%
  
  17
  
  Bufotenin
  
  Bufotenin
  
  bufotenine
  
  Bufotenin
  
  30.6%
  
  18
  
  Psilocin
  
  psilocin
  
  Psilocin
  
  Psilocin
  
  PSILOCIN
  
  Psilocin
  
  30.6%
  
  19
  
  3-Me-PCPy
  
  3-Methyl-PCPy
  
  3-Methyl-PCPy
  
  30.6%
  
  20
  
  buphedrone
  
  Buphedrone
  
  Buphedrone
  
  30.6%
  
  21
  
  2-methylamphetamine
  
  2-Methylamphetamine
  
  Ortetamine
  
  30.6%
  
  22
  
  dimemebfe
  
  Dimemebfe
  
  Dimemebfe
  
  30.6%
  
  23
  
  indapex
  
  2-Methyl-5-MeO-DMT
  
  5-MeO-2-TMT
  
  30.6%
  
  24
  
  isoproscaline
  
  Isoproscaline
  
  30.6%
  
  25
  
  1,3-DMAA
  
  dmaa
  
  DMAA
  
  1,3-Dimethylpentylam...
  
  Methylhexanamine
  
  30.6%
  
  26
  
  eflea
  
  EFLEA
  
  30.6%
  
  27
  
  N-Ethylhexedrone
  
  hexen
  
  NEH
  
  N-éthylhexedrone
  
  N-Ethylhexedrone
  
  30.6%
  
  28
  
  Picamilon
  
  picamilon
  
  Picamilon
  
  PIKAMILONE
  
  Picamilon
  
  30.6%
  
  29
  
  Amobarbital
  
  amobarbital
  
  Amobarbital
  
  Amobarbital
  
  Amobarbital
  
  Amobarbital
  
  30.6%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  29.7%
- 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

Alkyl-OH-glucuronidation

Product:

InChI=1S/C22H26N2O8/...

Enzymes: EC 2.4.1.17

Alkyl-OH-glucuronidation

Product:

InChI=1S/C22H26N2O8/...

Enzymes: EC 2.4.1.17

Sulfation of primary alcohol

Product:

InChI=1S/C16H18N2O5S...

Enzymes: EC 2.8.2.2

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C16H18N2O3/...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of alicyclic tertiary amine

Product:

InChI=1S/C15H16N2O2/...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H18N2O3/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H18N2O3/...

Enzymes: CYP1A2

Oxidation of primary alcohol to aldehyde

Product:

InChI=1S/C16H16N2O2/...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

Product:

InChI=1S/C16H18N2O3/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

Product:

InChI=1S/C16H18N2O3/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Reactions that metabolism produce from this molecule

Alkyl-OH-glucuronidation

Product:

InChI=1S/C22H26N2O8/...

Enzymes: EC 2.4.1.17

Alkyl-OH-glucuronidation

Product:

InChI=1S/C22H26N2O8/...

Enzymes: EC 2.4.1.17

Sulfation of primary alcohol

Product:

InChI=1S/C16H18N2O5S...

Enzymes: EC 2.8.2.2

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C16H18N2O3/...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of alicyclic tertiary amine

Product:

InChI=1S/C15H16N2O2/...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H18N2O3/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H18N2O3/...

Enzymes: CYP1A2

Oxidation of primary alcohol to aldehyde

Product:

InChI=1S/C16H16N2O2/...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

Product:

InChI=1S/C16H18N2O3/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

Product:

InChI=1S/C16H18N2O3/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

8-(Hydroxymethyl)-6-...

Similarities

C.I. Direct Orange 8...

RB 2

Pigment Red 49:1

NSC-30171

C.I. Direct Blue 218

C.I. Direct green 1

NSC-87877

Brilliant Red

C.I. Direct Red 39

Direct blue 15

Naphthol Blue Black

C.I. Direct Red 2

NSC-58046

Trypan blue

TRYPAN BLUE

C.I. Acid Red 114

T611

Chicago Sky Blue 6B

EVANS BLUE

Congo red

Allura Red AC

Acid Red 26

Orange I

C.I. Direct Blue 6

C.I. Direct Blue 2

Ponceau 4R

Sunset Yellow FCF

Amaranth

Orange G

Acid red 25

Carmoisine

Nomifensine

Nomifensine

Nomifensine

Nomifensine

(6-Methyl-9,10-dideh...

lysergol

Lysergol

MBM

Methylatropine

Methylatropine

4-HO-MCPT

MPMI

MPMI (drug)

2-Methyl-DET

2-Me-DET

Isohexylone

Isohexylone

7-Methyl-5-MeO-DMT

5-Methoxy-7,N,N-trim...

Vabicaserin

Vabicaserin

Vabicaserin

Metralindole

Buflomedil

Buflomedil

(6-Methyl-8,9-didehy...

6-Fluoro-DET

6-Fluoro-DET

d-Lysergic acid

lysergic acid

Lysergic acid

7-Bromo-DMT

6,8-Dimethyl-9,10-di...

7-Chloro-DMT

2C-T-25

β-HO-2-M-5-MeA

2-Bromosafrole

N,N-Me-HME

mpa

2-MeO-MA

Methoxyphenamine

Methoxyphenamine

β-Me-DMPEA

3-TIM

N-Me-DME

Deterenol

Deterenol