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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-inflammatory agents, ibuprofen derivatives | 2652 | 33005-95-7 |
| Dose | Unit | Route |
|---|---|---|
| 0.60 | g | O |
| 0.60 | g | R |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 2.50 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 38.42 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 100 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.08 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 0.62 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.02 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 2.10 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2B,AURKA,AXL,BRAF,BTK,CDK5,CDK9,DYRK1B,EIF2AK3,ERBB2,GRK2,ITK,MAP2K6,MAPK7,MAPKAPK2,PDK1,PDK2,PDK4,PIK3CB,PIK3CG,PRKDC,TEK | 22 | |||
| kinase-selectivity-class | ACVR2B,AXL,EIF2AK3,GRK2,MAP2K6 | 5 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
None
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Aspirin-exacerbated respiratory disease | 58.85 | 47.47 | 9 | 625 | 681 | 90627132 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Hand deformity | 292.60 | 227.75 | 52 | 754 | 3716 | 42616813 |
| Musculoskeletal discomfort | 256.26 | 227.75 | 54 | 752 | 9422 | 42611107 |
| Limb discomfort | 229.31 | 227.75 | 52 | 754 | 12715 | 42607814 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Musculoskeletal discomfort | 126.59 | 43.68 | 32 | 1050 | 23506 | 110564711 |
| Limb discomfort | 100.36 | 43.68 | 30 | 1052 | 40824 | 110547393 |
| Localised infection | 98.81 | 43.68 | 30 | 1052 | 43018 | 110545199 |
| Gait inability | 65.10 | 43.68 | 30 | 1052 | 136346 | 110451871 |
| Liver disorder | 63.89 | 43.68 | 30 | 1052 | 142213 | 110446004 |
| Aspirin-exacerbated respiratory disease | 52.95 | 43.68 | 9 | 1073 | 939 | 110587278 |
| Shoulder operation | 52.76 | 43.68 | 11 | 1071 | 3434 | 110584783 |
| Therapeutic product effect decreased | 48.64 | 43.68 | 30 | 1052 | 244286 | 110343931 |
None
| Source | Code | Description |
|---|---|---|
| ATC | M01AE11 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Propionic acid derivatives |
| MeSH PA | D000700 | Analgesics |
| MeSH PA | D000893 | Anti-Inflammatory Agents |
| MeSH PA | D000894 | Anti-Inflammatory Agents, Non-Steroidal |
| MeSH PA | D018373 | Peripheral Nervous System Agents |
| MeSH PA | D018501 | Antirheumatic Agents |
| MeSH PA | D018689 | Sensory System Agents |
| MeSH PA | D018712 | Analgesics, Non-Narcotic |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:88188 | drug allergen |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Pain | indication | 22253000 | |
| Rheumatoid arthritis | indication | 69896004 | DOID:7148 |
| Osteoarthritis | indication | 396275006 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 3.82 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | Enzyme | INHIBITOR | IC50 | 7.10 | WOMBAT-PK | SCIENTIFIC LITERATURE | |||
| Prostaglandin G/H synthase 1 | Enzyme | INHIBITOR | IC50 | 5.90 | WOMBAT-PK | SCIENTIFIC LITERATURE |
| ID | Source |
|---|---|
| D01325 | KEGG_DRUG |
| C0076653 | UMLSCUI |
| CHEBI:32221 | CHEBI |
| CHEMBL365795 | ChEMBL_ID |
| DB01600 | DRUGBANK_ID |
| C021270 | MESH_SUPPLEMENTAL_RECORD_UI |
| 5468 | PUBCHEM_CID |
| 3320 | INN_ID |
| 1LS1T6R34C | UNII |
| 38253 | RXNORM |
| 003468 | NDDF |
| 329889002 | SNOMEDCT_US |
| 395902007 | SNOMEDCT_US |
None