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

Dodecanesulfonate io...

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2

Cetilistat

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3

Tridecylbenzene

Check on pubchem

4

anacardic acid

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49.1%

5

1-hydroxy-2-dodecyl-...

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49.1%

6

4-Nonylphenol

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N-nonylphenol

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49.1%

7

Sodium Tetradecyl Su...

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49.1%

8

1-dodecyl-1H-indole-...

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49.1%

9

Dodecylbenzene

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49.1%

10

1-hexadecyl-1H-indol...

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49.1%

11

Phenylpropylamine de...

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49.1%

12

Sodium tridecyl sulf...

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49.1%

13

Sodium dodecyl sulfa...

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Sodium lauryl sulfat...

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49.1%

14

Undecylbenzene

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49.1%

15

ZK-164015

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49.1%

16

Tris(nonylphenyl) ph...

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49.1%

17

2-(1-dodecyl-1H-indo...

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49.1%

18

4-Sulfamoyloxy-benzo...

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49.1%

19

4,4'-Dioctyldiphenyl...

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49.1%

20

Decylbenzene

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49.1%

21

Sodium lauryl sulfoa...

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49.1%

22

PHT-427

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49.1%

23

Phenylpropylamine de...

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49.1%

24

alkylbenzene sulfona...

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49.0%

25

Laurylbenzenesulfoni...

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48.9%

26

4-Decylbenzenesulfon...

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48.9%

27

Calcium dodecylbenze...

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48.6%

28

Sodium 4-decylbenzen...

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48.6%

29

Sodium 4-tridecylben...

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48.4%

30

Sodium o-dodecylbenz...

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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
  
  Ro-05-4865
  
  2
  
  EIPT
  
  Ethylisopropyltrypta...
  
  3
  
  JB-336
  
  N-Methyl-3-piperidyl...
  
  4
  
  Sumatriptan
  
  Sumatriptan
  
  Sumatriptan
  
  Sumatriptan
  
  85.1%
  
  5
  
  β-CFT
  
  [3H]WIN35428
  
  WIN-35428
  
  85.1%
  
  6
  
  Vabicaserin
  
  Vabicaserin
  
  Vabicaserin
  
  85.0%
  
  7
  
  4,4-Dimethyl-1-pheny...
  
  85.0%
  
  8
  
  Ro-05-4318
  
  85.0%
  
  9
  
  Nortilidine
  
  Nortilidine
  
  85.0%
  
  10
  
  nitemazepam
  
  Nitemazepam
  
  Nitemazepam
  
  85.0%
  
  11
  
  Fencamfamine
  
  Fencamfamine
  
  Fencamfamin
  
  84.9%
  
  12
  
  SKF-38393
  
  SKF 38393
  
  SKF-38,393
  
  84.9%
  
  13
  
  Pipradrol
  
  Pipradrol
  
  Pipradrol
  
  84.9%
  
  14
  
  6,8β-Dimethylergolin...
  
  Fumigaclavine B
  
  84.9%
  
  15
  
  Properidine
  
  Properidine
  
  84.8%
  
  16
  
  tilidine
  
  Ethyl rac-(1R,6S)-6-...
  
  Tilidine
  
  Tilidine
  
  84.7%
  
  17
  
  Mazindol
  
  Mazindol
  
  Mazindol
  
  Mazindol
  
  84.6%
  
  18
  
  Metheptazine
  
  Metheptazine
  
  84.5%
  
  19
  
  Troparil
  
  troparil
  
  Troparil
  
  2α-Carbomethoxy-3β-p...
  
  WIN-35065
  
  Troparil
  
  84.3%
- 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-Me-2,5-DMPEA
  
  2
  
  2Me3Ph glycidate
  
  3
  
  2,6-DMA
  
  4
  
  TMPEA-4
  
  88.6%
  
  5
  
  β-HO,Me-2,5-DMPEA
  
  88.6%
  
  6
  
  β-HO-2-M-5-MeA
  
  88.5%
  
  7
  
  BODM
  
  88.1%
  
  8
  
  1-(2,6-Dimethoxyphen...
  
  88.1%
- 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
  
  3,6-dmpm
  
  3,6-DMPM
  
  2-Phenyl-3,6-dimethy...
  
  2
  
  mbdb
  
  METHYL-J
  
  MBDB
  
  3
  
  tiletamine
  
  Tiletamine
  
  Tiletamine
  
  Tiletamine
  
  4
  
  2M2B
  
  2-methyl-2-butanol
  
  2-Methyl-2-butanol
  
  2M2B
  
  Tert-Amyl alcohol
  
  36.5%
  
  5
  
  Isopropylphenidate
  
  isopropylphenidate
  
  IPH
  
  Isopropylphénidate
  
  Isopropylphenidate
  
  36.5%
  
  6
  
  2c-ip
  
  2C-IP
  
  2C-iP
  
  36.5%
  
  7
  
  MXPr
  
  MXPr
  
  Methoxpropamine
  
  36.5%
  
  8
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  36.5%
  
  9
  
  buphedrone
  
  Buphedrone
  
  Buphedrone
  
  36.4%
  
  10
  
  indapex
  
  2-Methyl-5-MeO-DMT
  
  5-MeO-2-TMT
  
  36.4%
  
  11
  
  dimemebfe
  
  Dimemebfe
  
  Dimemebfe
  
  36.4%
  
  12
  
  2-methylamphetamine
  
  2-Methylamphetamine
  
  Ortetamine
  
  36.4%
  
  13
  
  1,3-DMAA
  
  dmaa
  
  DMAA
  
  1,3-Dimethylpentylam...
  
  Methylhexanamine
  
  36.4%
  
  14
  
  3-Me-PCPy
  
  3-Methyl-PCPy
  
  3-Methyl-PCPy
  
  36.4%
  
  15
  
  isoproscaline
  
  Isoproscaline
  
  36.4%
  
  16
  
  eflea
  
  EFLEA
  
  36.4%
  
  17
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  36.4%
  
  18
  
  cloxazolam
  
  Cloxazolam
  
  Cloxazolam
  
  36.4%
  
  19
  
  hexobarbital
  
  Hexobarbital
  
  Hexobarbital
  
  36.3%
  
  20
  
  N-Ethylhexedrone
  
  hexen
  
  NEH
  
  N-éthylhexedrone
  
  N-Ethylhexedrone
  
  36.3%
  
  21
  
  Amobarbital
  
  amobarbital
  
  Amobarbital
  
  Amobarbital
  
  Amobarbital
  
  Amobarbital
  
  36.3%
  
  22
  
  Picamilon
  
  picamilon
  
  Picamilon
  
  PIKAMILONE
  
  Picamilon
  
  36.3%
  
  23
  
  Psilocin
  
  psilocin
  
  Psilocin
  
  Psilocin
  
  PSILOCIN
  
  Psilocin
  
  36.3%
  
  24
  
  Bufotenin
  
  Bufotenin
  
  bufotenine
  
  Bufotenin
  
  36.3%
  
  25
  
  Butylone
  
  butylone
  
  Butylone
  
  Butylone
  
  Butylone
  
  36.3%
  
  26
  
  Galantamine
  
  Galanthamine
  
  Galantamin
  
  Galantamine
  
  Galantamine
  
  Galantamine
  
  36.3%
  
  27
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  36.3%
  
  28
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  36.3%
  
  29
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  35.6%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  35.1%
- 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

Aromatic OH-glucuronidation

Product:

InChI=1S/C22H23NO9/c...

Enzymes: EC 2.4.1.17

Aromatic OH-glucuronidation

Product:

InChI=1S/C22H23NO9/c...

Enzymes: EC 2.4.1.17

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H15NO4/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H15NO4/c...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H15NO4/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H15NO4/c...

Enzymes: CYP1A2

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H15NO4/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H15NO4/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H15NO4/c...

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

Reactions that metabolism produce from this molecule

Aromatic OH-glucuronidation

Product:

InChI=1S/C22H23NO9/c...

Enzymes: EC 2.4.1.17

Aromatic OH-glucuronidation

Product:

InChI=1S/C22H23NO9/c...

Enzymes: EC 2.4.1.17

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H15NO4/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H15NO4/c...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H15NO4/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H15NO4/c...

Enzymes: CYP1A2

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H15NO4/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H15NO4/c...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H15NO4/c...

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

(6aS,12bR)-6a,7,8,12...

Doxanthrine

Similarities

Dodecanesulfonate io...

Cetilistat

Tridecylbenzene

anacardic acid

1-hydroxy-2-dodecyl-...

4-Nonylphenol

N-nonylphenol

Sodium Tetradecyl Su...

1-dodecyl-1H-indole-...

Dodecylbenzene

1-hexadecyl-1H-indol...

Phenylpropylamine de...

Sodium tridecyl sulf...

Sodium dodecyl sulfa...

Sodium lauryl sulfat...

Undecylbenzene

ZK-164015

Tris(nonylphenyl) ph...

2-(1-dodecyl-1H-indo...

4-Sulfamoyloxy-benzo...

4,4'-Dioctyldiphenyl...

Decylbenzene

Sodium lauryl sulfoa...

PHT-427

Phenylpropylamine de...

alkylbenzene sulfona...

Laurylbenzenesulfoni...

4-Decylbenzenesulfon...

Calcium dodecylbenze...

Sodium 4-decylbenzen...

Sodium 4-tridecylben...

Sodium o-dodecylbenz...

Ro-05-4865

EIPT

Ethylisopropyltrypta...

JB-336

N-Methyl-3-piperidyl...

Sumatriptan

Sumatriptan

Sumatriptan

Sumatriptan

β-CFT

[3H]WIN35428

WIN-35428

Vabicaserin

Vabicaserin

Vabicaserin

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

Ro-05-4318

Nortilidine

Nortilidine

nitemazepam

Nitemazepam

Nitemazepam

Fencamfamine

Fencamfamine

Fencamfamin

SKF-38393

SKF 38393

SKF-38,393

Pipradrol

Pipradrol

Pipradrol

6,8β-Dimethylergolin...

Fumigaclavine B

Properidine

Properidine

tilidine

Ethyl rac-(1R,6S)-6-...

Tilidine

Tilidine

Mazindol

Mazindol

Mazindol

Mazindol

Metheptazine

Metheptazine