FAIR-TPs Statistics

An overview and key stats for FAIR-TPs, all in one page

Compounds
0
Nodes
Reactions
0
Edges
Transformations
0
Unique
Sources
11
Datasets
Top 10 Compounds by Total Reactions

Here, all REACTION edges are counted, including multiple reactions between the same two compounds.

CompoundReactions
mol
85
mol
71
mol
53
mol
46
mol
40
mol
40
mol
40
mol
39
mol
39
mol
38
Top 10 Compounds by Unique Reaction Pairs

Here, multiple REACTION edges between the same two compounds are counted once (distinct neighbours).

CompoundUnique Pairs
mol
39
mol
37
mol
34
mol
31
mol
31
mol
28
mol
27
mol
27
mol
26
mol
25
Number of Entries per Dataset
DatasetCount
S73 | METXBIODB 2126
ChEMBL 1735
S121 | EAWAGBBD 1689
S113 | SWISSPHARMA24 1603
S68 | HSDBTPS 1285
S60 | SWISSPEST19 1235
S74 | REFTPS 930
S78 | SLUPESTTPS 294
S66 | EAWAGTPS 204
S81 | THSTPS 59
S79 | UACCSCEC 30
Dataset Overview (unique reaction pairs)
Dataset Unique
Pairs		 Total
Reactions		 %
Unique
S121 | EAWAGBBD 1622 1689 96.0%
S81 | THSTPS 56 59 94.9%
S79 | UACCSCEC 28 30 93.3%
S73 | METXBIODB 1874 2126 88.1%
S60 | SWISSPEST19 1011 1235 81.9%
S113 | SWISSPHARMA24 1305 1603 81.4%
S74 | REFTPS 719 930 77.3%
ChEMBL 1151 1735 66.3%
S68 | HSDBTPS 686 1285 53.4%
S66 | EAWAGTPS 89 204 43.6%
S78 | SLUPESTTPS 117 294 39.8%
Top Transformations in FAIR-TPs
TransformationCount
Environmental Transformation 1235
Phase I 1183
Metabolism 923
Environmental 328
O-glucuronidation 262
Phase I + II 254
Aliphatic Hydroxylation 215
Oxidation 184
Phase II 143
Aromatic Hydroxylation 117
Aromatic-OH glucuronidation 99
Hydrolysis 94
Mammalian metabolism 83
Aromatic hydroxylation of fused benzene ring 68
Thirdhand Smoke 59
O-Demethylation 59
O-sulfonation 58
Plant metabolism 58
Hydroxylation 48
Reduction 47
Predecessors vs Successors
Top Enzymes / Transformations
ΔMass vs ΔXlogP
Top 10 Mass Differences
MassDiffReactionCount
15.9949 Oxidation 1707
176.0321 Glucuronidation 606
-14.0157 Demethylation 531
-2.0157 Dehydrogenation 248
18.0106 Hydroxylation 164
-28.0313 Desethylation, didemethylation 162
31.9898 (Di)hydroxylation 139
0 Rearrangements, ring forming/breaking 136
79.9568 Sulfonation 132
13.9793 Epoxidation, oxidation 130
Count of Reactions (distinct neighbours)
Neighbours CountCompounds Count
1 6041
2 1664
3 744
4 304
5 181
6 122
7 79
8 72
9 49
10 44
11 28
12 26
13 17
14 9
15 11
16 6
17 5
18 7
19 4
20 1
21 5
22 4
23 2
25 1
26 1
27 2
28 1
31 2
34 1
37 1
39 1
Quick Counters
Unique Reactions by CID9323
Unique Compounds (all)9435
Unique Predecessors1981
Unique Successors5624
Overview
Total nodes 9435
Total relationships 11190
Largest component size 42
Average Reactions per compound 2.372
Graph density 0.000126
Data
Total References 2366
Unique Dataset DOI 13
Unique DOI 502
Hidden Reactions Filter

Some biological reactions link very small precursors (e.g. CO₂, acetate) to much larger products. These reactions are correct, but they can create unrealistic shortest paths and connect otherwise separate parts of the graph. To keep the overview readable, FAIR-TPs hides six such reactions where a <60 Da precursor leads to a >300 Da product in the visualisations.

Hidden reaction pairs (precursor → product):

  • Acetate  →  N-(2-benzoyl-4-chlorophenyl)-2-acetamidoacetamide
  • Acetate  →  N-(2-benzoyl-4-chlorophenyl)-2-acetamido-n-methylacetamide
  • Carbon dioxide  →  Formylmethanofuran
  • Acrolein  →  Chembl3706542
  • Ethylene oxide  →  Acetyl-coa
  • Formaldehyde  →  S-hydroxymethylglutathione
Rights

CC BY-NC-SA EAWAGBBD License:CC-BY-NC-SA 4.0

CC BY Other Datasets License:CC-BY 4.0