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

HELENAQUINONE

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2

PMID27977313-Compoun...

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3

Plumbagin

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4

MONODICTYOCHROMONE B

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49.5%

5

Beta-lapachone

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Beta-lapachone

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49.5%

6

Dihydrotanshinone I

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PMID28454500-Compoun...

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49.5%

7

Furaneol

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4-Hydroxy-2,5-dimeth...

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49.5%

8

Rubratoxin B

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49.5%

9

ANNULIN B

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49.5%

10

Javanicin

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49.5%

11

Usnic acid

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USNIC ACID

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49.5%

12

Saframycin A

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49.5%

13

HU-345

HU-345

49.5%

14

CHLOROCYCLINONE D

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49.5%

15

Citrinin

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49.5%

16

GARVEATIN A

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49.5%

17

ANNULIN C

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49.5%

18

ANNULIN A

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49.5%

19

Phthalic anhydride

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49.5%

20

TALAROFLAVONE

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49.4%

21

Trimellitic anhydrid...

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49.4%

22

2-hydroxygarveatin E

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49.4%

23

NSC-87509

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49.4%

24

2,3-DIMETHYL-1,4-NAP...

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49.4%

25

CV-6504.HCL

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49.4%

26

CV-6504

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49.4%

27

Garveatin E

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49.4%

28

Citraconic anhydride

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49.3%

29

Duroquinone

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49.3%

30

2,3-Dimethylmaleic a...

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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 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
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  2
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  3
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  4
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  40.7%
  
  5
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  40.7%
  
  6
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  40.7%
  
  7
  
  4-fpp
  
  pFPP
  
  Para-Fluorophenylpip...
  
  40.7%
  
  8
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  40.5%
  
  9
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  40.4%
  
  10
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  40.4%
  
  11
  
  methoxyketamine
  
  2-MDCK
  
  40.4%
  
  12
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  40.4%
  
  13
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  40.3%
  
  14
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  40.3%
  
  15
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  40.3%
  
  16
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  40.3%
  
  17
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  40.3%
  
  18
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  40.3%
  
  19
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  40.3%
  
  20
  
  fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  40.2%
  
  21
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.7%
  
  22
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.6%
  
  23
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  39.5%
  
  24
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  39.5%
  
  25
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  39.4%
  
  26
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  39.2%
  
  27
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  39.2%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  39.2%
  
  29
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  39.0%
  
  30
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  38.9%
Interaction of this molecule with metabolism ?

Reactions that metabolize this molecule

N-Dealkylation of mixed tertiary amine

Product:

InChI=1S/C19H19N3O3S...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C19H19N3O3S...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C19H19N3O3S...

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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C19H19N3O3S...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C19H19N3O3S...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C19H19N3O3S...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Reactions that metabolism produce from this molecule

N-Dealkylation of mixed tertiary amine

Product:

InChI=1S/C19H19N3O3S...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C19H19N3O3S...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C19H19N3O3S...

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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C19H19N3O3S...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C19H19N3O3S...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C19H19N3O3S...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Intepirdine

SB-742457

Similarities

HELENAQUINONE

PMID27977313-Compoun...

Plumbagin

MONODICTYOCHROMONE B

Beta-lapachone

Beta-lapachone

Dihydrotanshinone I

PMID28454500-Compoun...

Furaneol

4-Hydroxy-2,5-dimeth...

Rubratoxin B

ANNULIN B

Javanicin

Usnic acid

USNIC ACID

Saframycin A

HU-345

HU-345

CHLOROCYCLINONE D

Citrinin

GARVEATIN A

ANNULIN C

ANNULIN A

Phthalic anhydride

TALAROFLAVONE

Trimellitic anhydrid...

2-hydroxygarveatin E

NSC-87509

2,3-DIMETHYL-1,4-NAP...

CV-6504.HCL

CV-6504

Garveatin E

Citraconic anhydride

Duroquinone

2,3-Dimethylmaleic a...

1P-LSD

1p-lsd

1P-LSD

1P-LSD

1P-LSD

2C-T-2

2c-t-2

2C-T-2

2C-T-2

2C-T-2

Salvinorin A

Salvinorin A

Salvinorin A

Salvinorin A

Salvinorin A

JWH-018

JWH-018

1-Pentyl-3-(1-naphth...

JWH-018

3-FA

3-fa

3-FA

3-FA

3-Fluoroamphetamine

3-Me-PCP

3-Me-PCP

3-Methyl-PCP

4-fpp

pFPP

Para-Fluorophenylpip...

THJ-2201

THJ-2201

THJ-2201

Alpha-GPC

Choline alfoscerate

Glycerophosphorylcho...

Sufentanil

sufentanil

Sufentanil

Sufentanil

Sufentanil

Sufentanil