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

Cadrofloxacin

Check on drugmap

2

2-Fluorotropocaine

3

WCK-2349

Check on drugmap

4

DV-7751A

Check on drugmap

49.1%

5

Datumetine

Check on wiki

49.1%

6

WCK-1152

Check on drugmap

49.1%

7

BRL 43694A

Check on drugmap

49.1%

8

CR-3124

Check on drugmap

49.1%

9

BP4.879a

Check on drugmap

49.1%

10

Granisetron

Check on drugmap

Granisetron

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Granisetron

Check on wiki

49.1%

11

DX-619

Check on drugmap

49.1%

12

Premafloxacin

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49.1%

13

CFC-222

Check on drugmap

49.1%

14

Finafloxacin

Check on drugmap

49.0%

15

BAY-35-3377

Check on drugmap

49.0%

16

A-86719.1

Check on drugmap

49.0%

17

Ofloxacin

Check on pubchem

Levofloxacin

Check on pubchem

Levofloxacin

Check on drugmap

Levofloxacin

Check on drugmap

49.0%

18

PD-117558

Check on drugmap

49.0%

19

Ciprofloxacin

Check on pubchem

Ciprofloxacin XR

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49.0%

20

Gatifloxacin

Check on drugmap

49.0%

21

Nemonoxacin

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49.0%

22

PD-117596

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49.0%

23

Balofloxacin

Check on drugmap

49.0%

24

Besifloxacin

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49.0%

25

Clinafloxacin

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49.0%

26

Enrofloxacin

Check on pubchem

Enrofloxacin

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49.0%

27

BAY-Y-3118

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49.0%

28

Grepafloxacin

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48.9%

29

Moxifloxacin

Check on pubchem

Moxifloxacin

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48.9%

30

Danofloxacin

DANOFLOXACIN

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
  
  Tetrahydroharmol
  
  Tetrahydroharmol
  
  2
  
  PHAT
  
  3
  
  β-Me-PMMA
  
  4
  
  TeMeA-2
  
  83.9%
  
  5
  
  3,5-DNNA
  
  83.8%
  
  6
  
  2T-MMDA-3a
  
  83.8%
  
  7
  
  N,N-Me-2C-D
  
  83.8%
  
  8
  
  β,N,N-Me-2,5-DMPEA
  
  83.7%
  
  9
  
  2-F-4,5-MDA
  
  83.5%
  
  10
  
  O-Methyl-AL-34662
  
  (2S)-1-(6-methoxy-1H...
  
  83.5%
  
  11
  
  2-Br-4,5-MDA
  
  2-Bromo-4,5-methylen...
  
  83.5%
  
  12
  
  α-Et-4-MeO-3-Me-PEA
  
  83.4%
  
  13
  
  MDMEOET
  
  83.4%
  
  14
  
  1-(2H-1,3-Benzodioxo...
  
  83.3%
  
  15
  
  METHYL-MMDA-2
  
  83.3%
  
  16
  
  DMMDA-2
  
  DMMDA-2
  
  83.3%
  
  17
  
  N,N-Me-DOH
  
  83.0%
  
  18
  
  1-(6-Iodo-2H-1,3-ben...
  
  82.1%
  
  19
  
  MADAM-6
  
  MADAM-6
  
  81.5%
- 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
  
  Safrole
  
  Safrole
  
  2
  
  5-DES-Me-DOM
  
  3
  
  α-Isosafrole
  
  β-Isosafrole
  
  Isosafrole
  
  4
  
  4-TIM
  
  88.6%
  
  5
  
  β-HO-2-M-5-MeA
  
  88.6%
  
  6
  
  BODM
  
  88.6%
  
  7
  
  β-HO,Me-2,5-DMPEA
  
  88.6%
  
  8
  
  3,5-DMA
  
  88.6%
  
  9
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  88.5%
  
  10
  
  2Me3Ph glycidate
  
  88.5%
  
  11
  
  N-Methylmetanephrine
  
  88.4%
  
  12
  
  BO3ME
  
  88.4%
  
  13
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.4%
  
  14
  
  β,3,4-TMPEA
  
  88.4%
  
  15
  
  1-(2,6-Dimethoxyphen...
  
  88.3%
  
  16
  
  Tryptophol
  
  88.3%
  
  17
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.2%
  
  18
  
  BO3MM
  
  88.1%
  
  19
  
  N,N-Me-2,5-HMPEA
  
  88.1%
  
  20
  
  4B-MAR
  
  88.0%
- 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
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  2
  
  Prochlorperazine
  
  Prochlorperazine
  
  Prochlorperazine
  
  Prochlorperazine
  
  Prochlorperazine
  
  3
  
  4-MeO-PCP
  
  4-meo-pcp
  
  4-MeO-PCP
  
  4-MeO-PCP
  
  4-MeO-PCP
  
  4
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  38.6%
  
  5
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.6%
  
  6
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.5%
  
  7
  
  4F-ADB
  
  4F-MDMB-BINACA
  
  4F-MDMB-BINACA
  
  38.5%
  
  8
  
  Cyclobenzaprine
  
  cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  38.5%
  
  9
  
  tolibut
  
  Tolibut
  
  Tolibut
  
  38.5%
  
  10
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.4%
  
  11
  
  Hydrocodone
  
  hydrocodone
  
  3-Methoxy-17-methyl-...
  
  Hydrocodone
  
  Hydrocodone
  
  Hydrocodone
  
  Hydrocodone
  
  38.4%
  
  12
  
  Zolpidem
  
  zolpidem
  
  Zolpidem
  
  Zolpidem
  
  Zolpidem
  
  38.4%
  
  13
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  38.3%
  
  14
  
  Ibogaine
  
  Tabernanthe iboga (b...
  
  ibogaine
  
  Ibogaine
  
  Epiibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  38.2%
  
  15
  
  Heroin
  
  heroin
  
  Heroin
  
  Heroin
  
  Héroïne
  
  Heroin diacetylmorph...
  
  Heroin
  
  38.1%
  
  16
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  38.1%
  
  17
  
  AB-FUBINACA
  
  ab-fubinaca
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  37.8%
  
  18
  
  Fentanyl
  
  fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  37.7%
  
  19
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  37.7%
  
  20
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  37.6%
  
  21
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  37.6%
  
  22
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.6%
  
  23
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  37.5%
  
  24
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  37.4%
  
  25
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.4%
  
  26
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.4%
  
  27
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  37.3%
  
  28
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.1%
  
  29
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.6%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  35.0%
- 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

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C12H17NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C11H15NO3/c...

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

Hydroxylation of penultimate aliphatic secondary carbon

Product:

InChI=1S/C12H17NO4/c...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C12H17NO4/c...

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

Terminal desaturation

Product:

InChI=1S/C12H15NO3/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Methylenedioxy ring opening

Product:

InChI=1S/C11H17NO3/c...

Enzymes: CYP1A2, CYP2D6

Reactions that metabolism produce from this molecule

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C12H17NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C11H15NO3/c...

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

Hydroxylation of penultimate aliphatic secondary carbon

Product:

InChI=1S/C12H17NO4/c...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C12H17NO4/c...

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

Terminal desaturation

Product:

InChI=1S/C12H15NO3/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Methylenedioxy ring opening

Product:

InChI=1S/C11H17NO3/c...

Enzymes: CYP1A2, CYP2D6

4C-2

Similarities

Cadrofloxacin

2-Fluorotropocaine

WCK-2349

DV-7751A

Datumetine

WCK-1152

BRL 43694A

CR-3124

BP4.879a

Granisetron

Granisetron

Granisetron

DX-619

Premafloxacin

CFC-222

Finafloxacin

BAY-35-3377

A-86719.1

Ofloxacin

Levofloxacin

Levofloxacin

Levofloxacin

PD-117558

Ciprofloxacin

Ciprofloxacin XR

Gatifloxacin

Nemonoxacin

PD-117596

Balofloxacin

Besifloxacin

Clinafloxacin

Enrofloxacin

Enrofloxacin

BAY-Y-3118

Grepafloxacin

Moxifloxacin

Moxifloxacin

Danofloxacin

DANOFLOXACIN

Tetrahydroharmol

Tetrahydroharmol

PHAT

β-Me-PMMA

TeMeA-2

3,5-DNNA

2T-MMDA-3a

N,N-Me-2C-D

β,N,N-Me-2,5-DMPEA

2-F-4,5-MDA

O-Methyl-AL-34662

(2S)-1-(6-methoxy-1H...

2-Br-4,5-MDA

2-Bromo-4,5-methylen...

α-Et-4-MeO-3-Me-PEA

MDMEOET

1-(2H-1,3-Benzodioxo...

METHYL-MMDA-2

DMMDA-2

DMMDA-2

N,N-Me-DOH

1-(6-Iodo-2H-1,3-ben...

MADAM-6

MADAM-6

Safrole

Safrole

5-DES-Me-DOM

α-Isosafrole

β-Isosafrole

Isosafrole

4-TIM

β-HO-2-M-5-MeA

BODM

β-HO,Me-2,5-DMPEA

3,5-DMA

Pargyline

Pargyline

Pargyline

2Me3Ph glycidate