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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-inflammatory agents, ibuprofen derivatives | 1219 | 5104-49-4 |
| Dose | Unit | Route |
|---|---|---|
| 0.20 | g | O |
| 0.20 | g | R |
| 44 | mg | O |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 2.90 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 17.55 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 92 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 0.992 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.465 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 188.365 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 12.560 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 0.390 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 1.400 | % | High | 1 |
| herg | hERG pIC50 | 4.200 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 8.222 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.508 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 0.480 | % | High | 1 |
| kinase-safety-class | ACVR2B,AXL,EIF2AK3,GRK2,PDK1,PDK2,PDK4,PIK3CG,PRKDC,TGFBR1 | 10 | |||
| kinase-selectivity-class | AXL | 1 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 1.517 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 77.804 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 3.470 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.222 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 1.160 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 9.419 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 84.210 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 0.620 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 950.605 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Dec. 31, 1986 | FDA | ALLERGAN |
| 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 |
|---|---|---|---|---|---|---|
| Angioedema | 131.70 | 23.74 | 55 | 2641 | 64821 | 90560930 |
| Toxic anterior segment syndrome | 99.87 | 23.74 | 21 | 2675 | 2229 | 90623522 |
| Acute kidney injury | 85.91 | 23.74 | 73 | 2623 | 320314 | 90305437 |
| Allergy test positive | 76.39 | 23.74 | 14 | 2682 | 728 | 90625023 |
| Central pain syndrome | 71.30 | 23.74 | 13 | 2683 | 657 | 90625094 |
| Drug reaction with eosinophilia and systemic symptoms | 63.09 | 23.74 | 29 | 2667 | 42729 | 90583022 |
| Eyelid oedema | 57.68 | 23.74 | 19 | 2677 | 11515 | 90614236 |
| Pancreatitis acute | 44.92 | 23.74 | 21 | 2675 | 32094 | 90593657 |
| Lip oedema | 41.75 | 23.74 | 12 | 2684 | 4627 | 90621124 |
| Hyperaesthesia | 35.57 | 23.74 | 13 | 2683 | 10689 | 90615062 |
| Eosinophilic myocarditis | 33.90 | 23.74 | 7 | 2689 | 678 | 90625073 |
| Urticaria | 33.90 | 23.74 | 44 | 2652 | 312690 | 90313061 |
| Altered state of consciousness | 33.24 | 23.74 | 17 | 2679 | 31515 | 90594236 |
| Ankylosing spondylitis | 32.98 | 23.74 | 13 | 2683 | 13120 | 90612631 |
| Dermo-hypodermitis | 32.76 | 23.74 | 7 | 2689 | 800 | 90624951 |
| Poisoning deliberate | 30.13 | 23.74 | 13 | 2683 | 16473 | 90609278 |
| Gingival pain | 29.41 | 23.74 | 11 | 2685 | 9641 | 90616110 |
| Somnolence | 26.76 | 23.74 | 32 | 2664 | 209052 | 90416699 |
| Anastomotic complication | 26.05 | 23.74 | 5 | 2691 | 334 | 90625417 |
| Hepatic cytolysis | 25.07 | 23.74 | 14 | 2682 | 30902 | 90594849 |
| 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 |
|---|---|---|---|---|---|---|
| Hypertrophic cardiomyopathy | 56.94 | 28.14 | 12 | 1114 | 1453 | 42618756 |
| Ischaemic cerebral infarction | 55.57 | 28.14 | 12 | 1114 | 1631 | 42618578 |
| Toxic anterior segment syndrome | 34.99 | 28.14 | 8 | 1118 | 1408 | 42618801 |
| Arrhythmia | 34.08 | 28.14 | 18 | 1108 | 40299 | 42579910 |
| Sudden death | 31.55 | 28.14 | 13 | 1113 | 16616 | 42603593 |
| Abnormal dreams | 28.50 | 28.14 | 10 | 1116 | 8261 | 42611948 |
| 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 |
|---|---|---|---|---|---|---|
| Angioedema | 165.55 | 20.77 | 75 | 3515 | 98425 | 110487284 |
| Toxic anterior segment syndrome | 132.34 | 20.77 | 29 | 3561 | 3425 | 110582284 |
| Allergy test positive | 72.11 | 20.77 | 14 | 3576 | 909 | 110584800 |
| Central pain syndrome | 67.53 | 20.77 | 13 | 3577 | 807 | 110584902 |
| Urticaria | 65.20 | 20.77 | 65 | 3525 | 318792 | 110266917 |
| Eyelid oedema | 58.24 | 20.77 | 21 | 3569 | 15241 | 110570468 |
| Drug reaction with eosinophilia and systemic symptoms | 55.37 | 20.77 | 34 | 3556 | 82061 | 110503648 |
| Lip oedema | 51.04 | 20.77 | 16 | 3574 | 7584 | 110578125 |
| Cross sensitivity reaction | 47.11 | 20.77 | 14 | 3576 | 5553 | 110580156 |
| Acute kidney injury | 46.84 | 20.77 | 78 | 3512 | 635352 | 109950357 |
| Ischaemic cerebral infarction | 46.11 | 20.77 | 12 | 3578 | 2933 | 110582776 |
| Hypertrophic cardiomyopathy | 45.26 | 20.77 | 12 | 3578 | 3151 | 110582558 |
| Pancreatitis acute | 38.19 | 20.77 | 24 | 3566 | 60250 | 110525459 |
| Ankylosing spondylitis | 32.99 | 20.77 | 14 | 3576 | 15598 | 110570111 |
| Hyperaesthesia | 30.44 | 20.77 | 13 | 3577 | 14714 | 110570995 |
| Face oedema | 28.15 | 20.77 | 16 | 3574 | 33453 | 110552256 |
| Dermo-hypodermitis | 27.89 | 20.77 | 7 | 3583 | 1481 | 110584228 |
| Sudden death | 27.03 | 20.77 | 14 | 3576 | 24381 | 110561328 |
| Eosinophilic myocarditis | 25.55 | 20.77 | 7 | 3583 | 2078 | 110583631 |
| Arrhythmia | 23.76 | 20.77 | 19 | 3571 | 69556 | 110516153 |
| Gingival pain | 23.29 | 20.77 | 11 | 3579 | 15725 | 110569984 |
| Poisoning deliberate | 23.26 | 20.77 | 13 | 3577 | 26318 | 110559391 |
| Anastomotic complication | 22.67 | 20.77 | 5 | 3585 | 606 | 110585103 |
| Altered state of consciousness | 22.42 | 20.77 | 17 | 3573 | 57609 | 110528100 |
| Abnormal dreams | 22.25 | 20.77 | 10 | 3580 | 12770 | 110572939 |
| Electrocardiogram QT prolonged | 21.80 | 20.77 | 22 | 3568 | 108938 | 110476771 |
| Toxicity to various agents | 21.70 | 20.77 | 48 | 3542 | 480507 | 110105202 |
| Intentional overdose | 21.62 | 20.77 | 24 | 3566 | 132477 | 110453232 |
| Spinal pain | 21.59 | 20.77 | 11 | 3579 | 18504 | 110567205 |
| Laryngeal oedema | 21.41 | 20.77 | 9 | 3581 | 9798 | 110575911 |
None
| Source | Code | Description |
|---|---|---|
| ATC | M01AE09 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Propionic acid derivatives |
| ATC | M02AA19 | MUSCULO-SKELETAL SYSTEM TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN Antiinflammatory preparations, non-steroids for topical use |
| ATC | R02AX01 | RESPIRATORY SYSTEM THROAT PREPARATIONS THROAT PREPARATIONS Other throat preparations |
| ATC | S01BC04 | SENSORY ORGANS OPHTHALMOLOGICALS ANTIINFLAMMATORY AGENTS Antiinflammatory agents, non-steroids |
| FDA CS | M0001335 | Anti-Inflammatory Agents, Non-Steroidal |
| FDA MoA | N0000000160 | Cyclooxygenase Inhibitors |
| MeSH PA | D000700 | Analgesics |
| MeSH PA | D000893 | Anti-Inflammatory Agents |
| MeSH PA | D000894 | Anti-Inflammatory Agents, Non-Steroidal |
| MeSH PA | D004791 | Enzyme Inhibitors |
| MeSH PA | D016861 | Cyclooxygenase Inhibitors |
| MeSH PA | D018501 | Antirheumatic Agents |
| MeSH PA | D018689 | Sensory System Agents |
| MeSH PA | D018712 | Analgesics, Non-Narcotic |
| CHEBI has role | CHEBI:33282 | antibacterial agent |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:35480 | analgesic |
| CHEBI has role | CHEBI:35481 | non-narcotic analgesic |
| CHEBI has role | CHEBI:35493 | antipyretic |
| CHEBI has role | CHEBI:35526 | hypoglycemic agent |
| CHEBI has role | CHEBI:35544 | EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor |
| CHEBI has role | CHEBI:35842 | antirheumatic drug |
| CHEBI has role | CHEBI:64946 | anti-HIV agent |
| CHEBI has role | CHEBI:66981 | ophthalmology drug |
| CHEBI has role | CHEBI:75835 | anti-anaemic agent |
| FDA EPC | N0000175722 | Nonsteroidal Anti-inflammatory Drug |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Rheumatoid arthritis | indication | 69896004 | DOID:7148 |
| Osteoarthritis | indication | 396275006 | |
| Prevention of Ocular Surgery-Induced Miosis | indication | ||
| Dysmenorrhea | off-label use | 266599000 | |
| Alcoholism | contraindication | 7200002 | |
| Peptic ulcer | contraindication | 13200003 | DOID:750 |
| Myocardial infarction | contraindication | 22298006 | DOID:5844 |
| Hypertensive disorder | contraindication | 38341003 | DOID:10763 |
| Gastrointestinal ulcer | contraindication | 40845000 | |
| Body fluid retention | contraindication | 43498006 | |
| Chronic heart failure | contraindication | 48447003 | |
| Disorder of cardiovascular system | contraindication | 49601007 | DOID:1287 |
| Gastrointestinal perforation | contraindication | 51875005 | |
| Acute nephropathy | contraindication | 58574008 | |
| Blood coagulation disorder | contraindication | 64779008 | DOID:1247 |
| Gastrointestinal hemorrhage | contraindication | 74474003 | |
| Kidney disease | contraindication | 90708001 | DOID:557 |
| Coronary artery bypass graft | contraindication | 232717009 | |
| Disease of liver | contraindication | 235856003 | DOID:409 |
| Impaired wound healing | contraindication | 271618001 | |
| Pregnancy, function | contraindication | 289908002 | |
| Cardiovascular event risk | contraindication | 395112001 | |
| Smokes tobacco daily | contraindication | 449868002 | |
| Ocular Bleeding | contraindication |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 4.2 | 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 | 8.39 | WOMBAT-PK | CHEMBL | |||
| Prostaglandin G/H synthase 1 | Enzyme | INHIBITOR | IC50 | 8.74 | WOMBAT-PK | CHEMBL | |||
| Aldo-keto reductase family 1 member C1 | Enzyme | IC50 | 5.69 | CHEMBL | |||||
| Aldo-keto reductase family 1 member C2 | Enzyme | IC50 | 4.49 | CHEMBL | |||||
| Aldo-keto reductase family 1 member C3 | Enzyme | IC50 | 5.81 | CHEMBL | |||||
| Fatty acid-binding protein, intestinal | Cytosolic other | Ki | 4.59 | CHEMBL | |||||
| Aldo-keto reductase family 1 member C4 | Enzyme | IC50 | 5.53 | CHEMBL | |||||
| Fatty acid-binding protein, liver | Cytosolic other | Ki | 5.93 | CHEMBL | |||||
| Prostaglandin G/H synthase 2 | Enzyme | IC50 | 6.30 | CHEMBL | |||||
| Prostaglandin G/H synthase 1 | Enzyme | Ki | 6 | CHEMBL | |||||
| Prostaglandin G/H synthase 1 | Enzyme | IC50 | 6.77 | CHEMBL |
| ID | Source |
|---|---|
| 4019154 | VUID |
| N0000147399 | NUI |
| D00330 | KEGG_DRUG |
| 1584155-62-3 | SECONDARY_CAS_RN |
| 4019153 | VANDF |
| 4019154 | VANDF |
| C0016377 | UMLSCUI |
| CHEBI:5130 | CHEBI |
| FLP | PDB_CHEM_ID |
| CHEMBL563 | ChEMBL_ID |
| DB00712 | DRUGBANK_ID |
| CHEMBL3989754 | ChEMBL_ID |
| D005480 | MESH_DESCRIPTOR_UI |
| 3394 | PUBCHEM_CID |
| 4194 | IUPHAR_LIGAND_ID |
| 3220 | INN_ID |
| 5GRO578KLP | UNII |
| 4502 | RXNORM |
| 4753 | MMSL |
| 4754 | MMSL |
| 72 | MMSL |
| d00239 | MMSL |
| 002382 | NDDF |
| 003968 | NDDF |
| 11633008 | SNOMEDCT_US |
| 373506008 | SNOMEDCT_US |
| 54344006 | SNOMEDCT_US |
| 5GRO578KLP | INXIGHT DRUGS |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| FLURBIPROFEN | HUMAN PRESCRIPTION DRUG LABEL | 1 | 16590-096 | TABLET, FILM COATED | 100 mg | ORAL | ANDA | 11 sections |
| Flurbiprofen Sodium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 21695-615 | SOLUTION/ DROPS | 0.24 mg | OPHTHALMIC | ANDA | 20 sections |
| Flurbiprofen Sodium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 24208-314 | SOLUTION/ DROPS | 0.30 mg | OPHTHALMIC | ANDA | 20 sections |
| FLURBIPROFEN SODIUM | HUMAN PRESCRIPTION DRUG LABEL | 1 | 42254-023 | SOLUTION/ DROPS | 0.30 mg | OPHTHALMIC | NDA authorized generic | 18 sections |
| Flurbiprofen | HUMAN PRESCRIPTION DRUG LABEL | 1 | 43063-992 | TABLET, FILM COATED | 100 mg | ORAL | ANDA | 26 sections |
| Flurbiprofen Sodium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 50090-3946 | SOLUTION/ DROPS | 0.30 mg | OPHTHALMIC | ANDA | 20 sections |
| Flurbiprofen | HUMAN PRESCRIPTION DRUG LABEL | 1 | 54868-3362 | TABLET, FILM COATED | 100 mg | ORAL | ANDA | 27 sections |
| Flurbiprofen Sodium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 63187-937 | SOLUTION/ DROPS | 0.30 mg | OPHTHALMIC | ANDA | 20 sections |
| Flurbiprofen | HUMAN PRESCRIPTION DRUG LABEL | 1 | 64950-218 | TABLET | 100 mg | ORAL | ANDA | 29 sections |
| Flurbiprofen | HUMAN PRESCRIPTION DRUG LABEL | 1 | 68071-2480 | TABLET, FILM COATED | 100 mg | ORAL | ANDA | 26 sections |
| Flurbiprofen | HUMAN PRESCRIPTION DRUG LABEL | 1 | 68071-4436 | TABLET, FILM COATED | 100 mg | ORAL | ANDA | 27 sections |
| Flurbiprofen | HUMAN PRESCRIPTION DRUG LABEL | 1 | 68788-7341 | TABLET, FILM COATED | 100 mg | ORAL | ANDA | 26 sections |
| Flurbiprofen Sodium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 69292-722 | SOLUTION/ DROPS | 0.30 mg | OPHTHALMIC | ANDA | 20 sections |
| Antiphlamine Pain Relieving | HUMAN OTC DRUG LABEL | 1 | 69642-1300 | PATCH | 33 mg | TOPICAL | unapproved drug other | 8 sections |
| LURBIRO | HUMAN PRESCRIPTION DRUG LABEL | 1 | 71085-082 | TABLET | 100 mg | ORAL | ANDA | 29 sections |
| Rinol-STroche | HUMAN OTC DRUG LABEL | 1 | 72988-0041 | TROCHE | 8.75 mg | ORAL | unapproved drug other | 7 sections |