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

Congo red

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2

Tartrazine

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3

ZINC phenolsulfonate

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4

Indigo carmine

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49.1%

5

Sodium p-toluenesulf...

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49.1%

6

C.I. Acid Red 114

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49.1%

7

RB 2

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49.0%

8

NF449

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49.0%

9

NSC-58046

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49.0%

10

NF340

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49.0%

11

Naphthol Blue Black

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49.0%

12

trisodium 5-oxo-1-(4...

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49.0%

13

Ponceau 3R

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49.0%

14

C.I. Direct Blue 218

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49.0%

15

Direct blue 218

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48.9%

16

Direct blue 15

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48.9%

17

Chicago Sky Blue 6B

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48.9%

18

C.I. Direct Blue 2

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48.9%

19

NF023

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48.9%

20

Allura Red AC

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48.9%

21

Trypan blue

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TRYPAN BLUE

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48.9%

22

EVANS BLUE

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48.9%

23

Acid Red 26

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48.8%

24

Acid red 25

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48.8%

25

Carmoisine

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48.8%

26

C.I. Direct Blue 6

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48.7%

27

Sunset Yellow FCF

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48.7%

28

Orange G

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48.6%

29

Ponceau 4R

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48.2%

30

Amaranth

Check on pubchem

46.3%
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
  
  4-NO2-MPH
  
  2
  
  3C-IB
  
  3
  
  Hydromorphone
  
  hydromorphone
  
  Hydromorphone
  
  Hydromorphone
  
  Hydromorphone
  
  Hydromorphone
  
  Hydromorphone
  
  4
  
  Faxeladol
  
  Faxeladol
  
  84.4%
  
  5
  
  8-(Hydroxymethyl)-6-...
  
  84.4%
  
  6
  
  (6-Methyl-9,10-dideh...
  
  lysergol
  
  Lysergol
  
  84.3%
  
  7
  
  MDPBP
  
  3',4'-Methylenedioxy...
  
  84.3%
  
  8
  
  DOTFM-dragonFLY
  
  84.3%
  
  9
  
  TCPy
  
  84.3%
  
  10
  
  Yangonin
  
  84.2%
  
  11
  
  DOIB
  
  84.2%
  
  12
  
  Ro-05-4520
  
  RO-054520
  
  84.0%
  
  13
  
  Oxymorphone
  
  oxymorphone
  
  Oxymorphone
  
  Oxymorphone
  
  Oxymorphone
  
  Oxymorphone
  
  Oxymorphone
  
  84.0%
  
  14
  
  I-DFLY
  
  84.0%
  
  15
  
  2,6-Dichloromescalin...
  
  83.8%
  
  16
  
  6,8-Dimethyl-9,10-di...
  
  83.8%
  
  17
  
  4,4-Dimethyl-1-pheny...
  
  83.7%
  
  18
  
  2-Me-α-PiHP
  
  83.6%
  
  19
  
  Bromo-DragonFLY
  
  bromo-dragonfly
  
  DOB-dragonFLY
  
  Bromo-DragonFLY
  
  Bromo-DragonFLY
  
  83.5%
- 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
  
  Trifluoromethylamino...
  
  Trifluoromethylamino...
  
  2
  
  Safrole
  
  Safrole
  
  3
  
  α-Isosafrole
  
  β-Isosafrole
  
  Isosafrole
  
  4
  
  2-Bromosafrole
  
  88.7%
  
  5
  
  3-TIM
  
  88.7%
  
  6
  
  4-TM
  
  88.7%
  
  7
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.7%
  
  8
  
  homo-PMA
  
  88.7%
  
  9
  
  F2-MDA
  
  DiFMDA
  
  88.6%
  
  10
  
  2Me3Ph glycidate
  
  88.6%
  
  11
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  88.6%
  
  12
  
  β-HO-2-M-5-MeA
  
  88.6%
  
  13
  
  BO3ME
  
  88.6%
  
  14
  
  2,3-HMeMMPEA
  
  88.6%
  
  15
  
  4B-MAR
  
  88.6%
  
  16
  
  β,3,4-TMPEA
  
  88.4%
  
  17
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.4%
  
  18
  
  N-Methylhomoveratryl...
  
  88.4%
  
  19
  
  N-Me-3,5-DMPEA
  
  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
  
  Secobarbital
  
  secobarbital
  
  Secobarbital
  
  Secobarbital
  
  Secobarbital
  
  Secobarbital
  
  Secobarbital
  
  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
  
  28.3%
  
  5
  
  2c-ip
  
  2C-IP
  
  2C-iP
  
  28.2%
  
  6
  
  mbdb
  
  METHYL-J
  
  MBDB
  
  28.1%
  
  7
  
  Mexedrone
  
  mexedrone
  
  Mexedrone
  
  Mexedrone
  
  Mexedrone
  
  28.1%
  
  8
  
  3,6-dmpm
  
  3,6-DMPM
  
  2-Phenyl-3,6-dimethy...
  
  28.1%
  
  9
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  28.0%
  
  10
  
  tiletamine
  
  Tiletamine
  
  Tiletamine
  
  Tiletamine
  
  28.0%
  
  11
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  27.9%
  
  12
  
  hexobarbital
  
  Hexobarbital
  
  Hexobarbital
  
  27.9%
  
  13
  
  Butylone
  
  butylone
  
  Butylone
  
  Butylone
  
  Butylone
  
  27.8%
  
  14
  
  Galantamine
  
  Galanthamine
  
  Galantamin
  
  Galantamine
  
  Galantamine
  
  Galantamine
  
  27.6%
  
  15
  
  Isopropylphenidate
  
  isopropylphenidate
  
  IPH
  
  Isopropylphénidate
  
  Isopropylphenidate
  
  27.6%
  
  16
  
  cloxazolam
  
  Cloxazolam
  
  Cloxazolam
  
  27.6%
  
  17
  
  eflea
  
  EFLEA
  
  27.5%
  
  18
  
  dimemebfe
  
  Dimemebfe
  
  Dimemebfe
  
  27.5%
  
  19
  
  buphedrone
  
  Buphedrone
  
  Buphedrone
  
  27.5%
  
  20
  
  indapex
  
  2-Methyl-5-MeO-DMT
  
  5-MeO-2-TMT
  
  27.5%
  
  21
  
  isoproscaline
  
  Isoproscaline
  
  27.5%
  
  22
  
  1,3-DMAA
  
  dmaa
  
  DMAA
  
  1,3-Dimethylpentylam...
  
  Methylhexanamine
  
  27.5%
  
  23
  
  2-methylamphetamine
  
  2-Methylamphetamine
  
  Ortetamine
  
  27.5%
  
  24
  
  3-Me-PCPy
  
  3-Methyl-PCPy
  
  3-Methyl-PCPy
  
  27.5%
  
  25
  
  Bufotenin
  
  Bufotenin
  
  bufotenine
  
  Bufotenin
  
  27.4%
  
  26
  
  Psilocin
  
  psilocin
  
  Psilocin
  
  Psilocin
  
  PSILOCIN
  
  Psilocin
  
  27.4%
  
  27
  
  Picamilon
  
  picamilon
  
  Picamilon
  
  PIKAMILONE
  
  Picamilon
  
  27.4%
  
  28
  
  N-Ethylhexedrone
  
  hexen
  
  NEH
  
  N-éthylhexedrone
  
  N-Ethylhexedrone
  
  27.4%
  
  29
  
  Amobarbital
  
  amobarbital
  
  Amobarbital
  
  Amobarbital
  
  Amobarbital
  
  Amobarbital
  
  27.4%
  
  30
  
  MXPr
  
  MXPr
  
  Methoxpropamine
  
  27.4%
- 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/C22H26N2O7/...

Enzymes: EC 2.4.1.17

Sulfation of primary alcohol

Product:

InChI=1S/C16H18N2O4S...

Enzymes: EC 2.8.2.2

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of alicyclic tertiary amine

Product:

InChI=1S/C15H16N2O/c...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP1A2

Epoxidation of alkene

Product:

InChI=1S/C16H18N2O2/...

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

Oxidation of primary alcohol to aldehyde

Product:

InChI=1S/C16H16N2O/c...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Hydroxylation of alicyclic tertiary carbon

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP1A2

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

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

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

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Reactions that metabolism produce from this molecule

Alkyl-OH-glucuronidation

Product:

InChI=1S/C22H26N2O7/...

Enzymes: EC 2.4.1.17

Sulfation of primary alcohol

Product:

InChI=1S/C16H18N2O4S...

Enzymes: EC 2.8.2.2

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of alicyclic tertiary amine

Product:

InChI=1S/C15H16N2O/c...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP1A2

Epoxidation of alkene

Product:

InChI=1S/C16H18N2O2/...

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

Oxidation of primary alcohol to aldehyde

Product:

InChI=1S/C16H16N2O/c...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Hydroxylation of alicyclic tertiary carbon

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP1A2

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

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

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

Product:

InChI=1S/C16H18N2O2/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

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

Similarities

Congo red

Tartrazine

ZINC phenolsulfonate

Indigo carmine

Sodium p-toluenesulf...

C.I. Acid Red 114

RB 2

NF449

NSC-58046

NF340

Naphthol Blue Black

trisodium 5-oxo-1-(4...

Ponceau 3R

C.I. Direct Blue 218

Direct blue 218

Direct blue 15

Chicago Sky Blue 6B

C.I. Direct Blue 2

NF023

Allura Red AC

Trypan blue

TRYPAN BLUE

EVANS BLUE

Acid Red 26

Acid red 25

Carmoisine

C.I. Direct Blue 6

Sunset Yellow FCF

Orange G

Ponceau 4R

Amaranth

4-NO2-MPH

3C-IB

Hydromorphone

hydromorphone

Hydromorphone

Hydromorphone

Hydromorphone

Hydromorphone

Hydromorphone

Faxeladol

Faxeladol

8-(Hydroxymethyl)-6-...

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

lysergol

Lysergol

MDPBP

3',4'-Methylenedioxy...

DOTFM-dragonFLY

TCPy

Yangonin

DOIB

Ro-05-4520

RO-054520

Oxymorphone

oxymorphone

Oxymorphone

Oxymorphone

Oxymorphone

Oxymorphone

Oxymorphone

I-DFLY

2,6-Dichloromescalin...

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

4,4-Dimethyl-1-pheny...

2-Me-α-PiHP

Bromo-DragonFLY

bromo-dragonfly

DOB-dragonFLY

Bromo-DragonFLY

Bromo-DragonFLY

Trifluoromethylamino...

Trifluoromethylamino...

Safrole

Safrole

α-Isosafrole

β-Isosafrole

Isosafrole