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

Ezatiostat

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2

3-O-Methyldopa

Check on wiki

3

3-Methylphenylalanin...

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4

N5-[4-(Phenylmethoxy...

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N5-[4-(Phenylmethoxy...

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49.1%

5

4-(2-cyanobenzylthio...

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49.1%

6

N1-[4-(Phenylmethoxy...

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N1-[4-(Phenylmethoxy...

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49.1%

7

Advantame

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49.1%

8

4-(4-tert-butylbenzy...

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49.1%

9

Benzylserine

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49.1%

10

4-(3-cyanobenzylthio...

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49.1%

11

Rac-2-amino-4-phenyl...

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49.1%

12

N5-[4-(2-phenylethox...

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49.1%

13

4-(2,5-dichlorobenzy...

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49.1%

14

4-(2,3-dichlorobenzy...

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49.1%

15

4-(3,5-dichlorobenzy...

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49.1%

16

N5-[4-(3-Phenylpropo...

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49.1%

17

4-(3,4-dichlorobenzy...

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49.1%

18

(S)-2-amino-3-(benzy...

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(S)-2-amino-3-(benzy...

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49.0%

19

4-(2-bromobenzylthio...

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49.0%

20

4-(3,5-dimethylbenzy...

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48.9%

21

4-(4-bromobenzylthio...

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48.9%

22

4-(3,4-dimethylbenzy...

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48.9%

23

4-(3-bromobenzylthio...

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48.9%

24

4-(4-chlorobenzylthi...

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48.9%

25

(S)-2-amino-4-(benzy...

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48.9%

26

4-(3-fluorobenzylthi...

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48.9%

27

4-(3-chlorobenzylthi...

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48.9%

28

2-amino-4-(2-methyl-...

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48.8%

29

4-(2-methoxybenzylth...

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48.4%

30

4-(3-methoxybenzylth...

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46.1%
Similarities computed based on affinities of molecules with selected proteins docking site.
- 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
  
  Dextropropoxyphene
  
  propoxyphene
  
  dextropropoxyphene
  
  Propoxyphene
  
  Levopropoxyphene
  
  Propoxyphene
  
  Dextropropoxyphène
  
  Dextropropoxyphene
  
  Dextropropoxyphene
  
  Levopropoxyphene
  
  2
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  3
  
  bk-ivp
  
  bk-IVP
  
  4
  
  2-FA
  
  2-fa
  
  2-FA
  
  2-FA
  
  2-Fluoroamphetamine
  
  38.4%
  
  5
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  38.3%
  
  6
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.3%
  
  7
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.1%
  
  8
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  37.8%
  
  9
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  37.2%
  
  10
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  37.0%
  
  11
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  37.0%
  
  12
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  36.9%
  
  13
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.6%
  
  14
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  36.6%
  
  15
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  36.5%
  
  16
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  36.4%
  
  17
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  36.3%
  
  18
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  36.3%
  
  19
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  36.3%
  
  20
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  36.3%
  
  21
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  36.3%
  
  22
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  36.3%
  
  23
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  36.2%
  
  24
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  36.2%
  
  25
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.1%
  
  26
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  36.0%
  
  27
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  34.3%
  
  28
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  34.2%
  
  29
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  34.2%
  
  30
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  34.2%
Interaction of this molecule with metabolism ?

Reactions that metabolize this molecule

Hydrolysis of carboxylic acid ester

Product:

Metabolite: Codeine

Enzymes: EC 3.1.1.1

Hydrolysis of carboxylic acid ester

Product:

Metabolite: Nicotinic acid

Enzymes: EC 3.1.1.1

Pyridine N-oxidation

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C23H22N2O4/...

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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of alicyclic tertiary amine

Product:

InChI=1S/C23H22N2O4/...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2

Epoxidation of alkene

Product:

InChI=1S/C24H24N2O5/...

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

Hydroxylation of alicyclic tertiary carbon

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2

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

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

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

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

N-Glucuronidation of 3-substituted pyridine

Product:

InChI=1S/C30H32N2O10...

Enzymes: EC 2.4.1.17

Reactions that metabolism produce from this molecule

Hydrolysis of carboxylic acid ester

Product:

Metabolite: Codeine

Enzymes: EC 3.1.1.1

Hydrolysis of carboxylic acid ester

Product:

Metabolite: Nicotinic acid

Enzymes: EC 3.1.1.1

Pyridine N-oxidation

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C23H22N2O4/...

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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of alicyclic tertiary amine

Product:

InChI=1S/C23H22N2O4/...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2

Epoxidation of alkene

Product:

InChI=1S/C24H24N2O5/...

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

Hydroxylation of alicyclic tertiary carbon

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP1A2

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

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

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

Product:

InChI=1S/C24H24N2O5/...

Enzymes: CYP2B6, CYP2C19, CYP2D6

N-Glucuronidation of 3-substituted pyridine

Product:

InChI=1S/C30H32N2O10...

Enzymes: EC 2.4.1.17

Nicocodeine

Nicocodeine

Similarities

Ezatiostat

3-O-Methyldopa

3-Methylphenylalanin...

N5-[4-(Phenylmethoxy...

N5-[4-(Phenylmethoxy...

4-(2-cyanobenzylthio...

N1-[4-(Phenylmethoxy...

N1-[4-(Phenylmethoxy...

Advantame

4-(4-tert-butylbenzy...

Benzylserine

4-(3-cyanobenzylthio...

Rac-2-amino-4-phenyl...

N5-[4-(2-phenylethox...

4-(2,5-dichlorobenzy...

4-(2,3-dichlorobenzy...

4-(3,5-dichlorobenzy...

N5-[4-(3-Phenylpropo...

4-(3,4-dichlorobenzy...

(S)-2-amino-3-(benzy...

(S)-2-amino-3-(benzy...

4-(2-bromobenzylthio...

4-(3,5-dimethylbenzy...

4-(4-bromobenzylthio...

4-(3,4-dimethylbenzy...

4-(3-bromobenzylthio...

4-(4-chlorobenzylthi...

(S)-2-amino-4-(benzy...

4-(3-fluorobenzylthi...

4-(3-chlorobenzylthi...

2-amino-4-(2-methyl-...

4-(2-methoxybenzylth...

4-(3-methoxybenzylth...

Dextropropoxyphene

propoxyphene

dextropropoxyphene

Propoxyphene

Levopropoxyphene

Propoxyphene

Dextropropoxyphène

Dextropropoxyphene

Dextropropoxyphene

Levopropoxyphene

MiPLA

MIPLA

Methylisopropyllyser...

bk-ivp

bk-IVP

2-FA

2-fa

2-FA

2-FA

2-Fluoroamphetamine

25B-NBOH

25b-nboh

25B-NBOH

25B-NBOH

25B-NBOH

bzp

BZP

Benzylpiperazine

2C-T-2

2c-t-2

2C-T-2

2C-T-2

2C-T-2

ethketamine

Ethketamine

N-Ethylnorketamine

5F-PB-22

5f-pb-22

5F-PB-22

5F-PB-22

5F-PB-22

1cP-MiPLA

1cP-MIPLA

1P-LSD