Tofacitinib (CED0002360)

Record Information

Version

1.0

Creation Date

2026-04-05 11:40:51 UTC

Update Date

2026-08-19 16:41:46 UTC

SynCED ID

CED0002360

Secondary Accession Numbers

CHEM100447

Identification

Common Name

Tofacitinib

Class

Small Molecule

Description

Tofacitinib is an organic compound with the formula C16H20N6O and an average molecular weight of 312.38 g/mol. Tofacitinib belongs to the n-acylpiperidines, a subclass of piperidines within the organic compounds. It is categorized as an organoheterocyclic compound. The substance is found in or released from healthcare, pharmaceuticals & veterinary products used as immunosuppressants, as well as electrical & electronic equipment specifically electric hearing aids, with oral exposure recorded. At the molecular level, this compound acts as an inhibitor for four protein targets: tyrosine-protein kinase JAK1, tyrosine-protein kinase JAK2, tyrosine-protein kinase JAK3, and non-receptor tyrosine-protein kinase TYK2. Tofacitinib is used for various health effects, demonstrating therapeutic effects on psoriasis (PMC8423598) and atopic dermatitis (PMC8423598). Additionally, it is utilized as a treatment for COVID-19 (PMC9380879).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀N₆O

Average Molecular Mass

312.377 g/mol

Monoisotopic Mass

312.170 g/mol

CAS Registry Number

477600-75-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@@H]1CCN(C[C@@H]1N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N

InChI Identifier

InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1

InChI Key

UJLAWZDWDVHWOW-YPMHNXCESA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-1379000000-480ceef74607bc2bb9aa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-9671000000-68d5742e8a1cd1d61f10	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9720000000-19d7f4345aadf66574fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0029000000-e1307dad254161bd987c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-5394000000-a8fa6b59092024180fb3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00mp-9780000000-b4287254af08f713e65f	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
607.0 Log mg/kg [340:1100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference
psoriasis?A disorder characterized by a quicker life span of skin cells causing cells to build up rapidly on the surface of the skin.	has_therapeutic_effect_on	Not Available	PMC8423598
COVID-19?	is_treatment_for	Not Available	PMC9380879
atopic dermatitis?	has_therapeutic_effect_on	Not Available	PMC8423598
psoriatic arthritis?	is_treatment_for	Not Available	PMC10266699 , PMC10266699
alopecia areata?	has_therapeutic_effect_on	Not Available	PMC8423598
vitiligo?A hypersensitivity reaction type II disease that causes depigmentation of patches of skin resulting from loss of function or death of melanoctyes. (DO)	has_therapeutic_effect_on	Not Available	PMC8423598

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	Not Available
CEDs000362	Immunosuppressants?Immunosuppressants are synthetic chemicals used to inhibit the immune response, primarily in patients undergoing organ transplants or those with autoimmune disorders.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000516	Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.	Electrical & Electronic Equipment	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	Not Available
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available

Pathways

2 pathwaysPathway Source: PathBank

Tofacitinib Drug Metabolism Action Pathway

Tofacitinib Predicted Metabolism Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.967 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 961 E-value 0.0778492
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.967 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 1022 E-value 0.0778492
Click to view 3D structure	Serine/threonine-protein kinase 3	Q13188	Humans	Predicted (SEA)	Prediction Confidence Score 0.832 Applicability Domain 1.0 Statistical Significance 2.00e-05 Supporting Reference Compounds 641 E-value 0.155698
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.784 Applicability Domain 1.0 Statistical Significance 5.00e-05 Supporting Reference Compounds 927 E-value 0.389246
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type II subunit alpha	Q9UQM7	Humans	Predicted (SEA)	Prediction Confidence Score 0.784 Applicability Domain 1.0 Statistical Significance 2.00e-05 Supporting Reference Compounds 271 E-value 0.155698
Click to view 3D structure	Tyrosine-protein kinase JAK1	P23458	Humans	Predicted (SEA)	Prediction Confidence Score 0.778 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 368 E-value 0.0778492
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.764 Applicability Domain 1.0 Statistical Significance 1.00e-04 Supporting Reference Compounds 1130 E-value 0.778492
Click to view 3D structure	Non-receptor tyrosine-protein kinase TYK2	P29597	Humans	Predicted (SEA)	Prediction Confidence Score 0.752 Applicability Domain 1.0 Statistical Significance 4.00e-05 Supporting Reference Compounds 657 E-value 0.311397
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.733 Applicability Domain 1.0 Statistical Significance 1.40e-04 Supporting Reference Compounds 707 E-value 1.08989
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	Prediction Confidence Score 0.733 Applicability Domain 1.0 Statistical Significance 1.20e-04 Supporting Reference Compounds 764 E-value 0.934191
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type 1D	Q8IU85	Humans	Predicted (SEA)	Prediction Confidence Score 0.733 Applicability Domain 1.0 Statistical Significance 5.00e-05 Supporting Reference Compounds 235 E-value 0.389246
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 2	Q12851	Humans	Predicted (SEA)	Prediction Confidence Score 0.733 Applicability Domain 1.0 Statistical Significance 1.10e-04 Supporting Reference Compounds 657 E-value 0.856341
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.733 Applicability Domain 1.0 Statistical Significance 1.20e-04 Supporting Reference Compounds 834 E-value 0.934191
Click to view 3D structure	Serine/threonine-protein kinase N2	Q16513	Humans	Predicted (SEA)	Prediction Confidence Score 0.733 Applicability Domain 1.0 Statistical Significance 1.30e-04 Supporting Reference Compounds 567 E-value 1.01204
Click to view 3D structure	Leucine-rich repeat serine/threonine-protein kinase 2	Q5S007	Humans	Predicted (SEA)	Prediction Confidence Score 0.733 Applicability Domain 1.0 Statistical Significance 4.00e-05 Supporting Reference Compounds 336 E-value 0.311397
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 5	Q9Y4K4	Humans	Predicted (SEA)	Prediction Confidence Score 0.722 Applicability Domain 1.0 Statistical Significance 1.40e-04 Supporting Reference Compounds 557 E-value 1.08989
Click to view 3D structure	Focal adhesion kinase 1	Q05397	Humans	Predicted (SEA)	Prediction Confidence Score 0.705 Applicability Domain 1.0 Statistical Significance 1.90e-04 Supporting Reference Compounds 615 E-value 1.47914
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	Prediction Confidence Score 0.705 Applicability Domain 1.0 Statistical Significance 4.40e-04 Supporting Reference Compounds 798 E-value 3.42537
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	Prediction Confidence Score 0.705 Applicability Domain 1.0 Statistical Significance 3.20e-04 Supporting Reference Compounds 785 E-value 2.49118
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.694 Applicability Domain 1.0 Statistical Significance 2.40e-04 Supporting Reference Compounds 811 E-value 1.86838
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.694 Applicability Domain 1.0 Statistical Significance 2.40e-04 Supporting Reference Compounds 681 E-value 1.86838
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type II subunit delta	Q13557	Humans	Predicted (SEA)	Prediction Confidence Score 0.694 Applicability Domain 1.0 Statistical Significance 1.20e-04 Supporting Reference Compounds 506 E-value 0.934191
Click to view 3D structure	Serine/threonine-protein kinase DCLK1	O15075	Humans	Predicted (SEA)	Prediction Confidence Score 0.689 Applicability Domain 1.0 Statistical Significance 1.60e-04 Supporting Reference Compounds 475 E-value 1.24559
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type 1	Q14012	Humans	Predicted (SEA)	Prediction Confidence Score 0.689 Applicability Domain 1.0 Statistical Significance 1.60e-04 Supporting Reference Compounds 518 E-value 1.24559
Click to view 3D structure	MAP kinase-interacting serine/threonine-protein kinase 2	Q9HBH9	Humans	Predicted (SEA)	Prediction Confidence Score 0.689 Applicability Domain 1.0 Statistical Significance 1.30e-04 Supporting Reference Compounds 550 E-value 1.01204