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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-inflammatory, isoxicam derivatives | 2595 | 59804-37-4 |
| Molecule | Description |
|---|---|
|
Synonyms:
|
|
| Dose | Unit | Route |
|---|---|---|
| 20 | mg | O |
| 20 | mg | P |
| 20 | mg | R |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 1 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 0.80 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 0.10 % | Benet LZ, Broccatelli F, Oprea TI |
| BA (Bioavailability) | 99 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.19 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 0.03 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.01 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 67 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -0.591 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 13.032 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 24.717 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 4.276 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 5.100 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 4.880 | % | High | 1 |
| herg | hERG pIC50 | 4.149 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 2.985 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.639 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 0.560 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,ALK,AURKA,AURKB,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK1,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,ERBB2,FLT3,GRK2,GSK3B,ITK,JAK1,JAK2,KIT,MAP3K1,MAP3K21,MAP3K7,MAP4K1,MAPK7,MAPK9,MARK4,MTOR,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PIK3CD,PIK3CG,PIM2,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TTK,ULK1 | 49 | |||
| kinase-selectivity-class | ACVR2A,ACVR2B,AURKB,AURKC,AXL,BRAF,CAMK2D,CDK9,DDR1,DYRK1B,ERBB2,GRK2,IRAK1,MAP2K3,MAP2K6,MAPK12,MAPK7,MARK4,PRKDC,SIK2,STK10,STK33,SYK,TEK,TTK | 25 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 7.816 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 6.383 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 4.150 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 1.099 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pld-class | Phospholipidosis risk class (1 = positive, 0 = negative) | 0 | Moderate | 0.70 | |
| pppb | Pig plasma protein binding (% unbound) | 3.660 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 4.285 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 93.220 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 0.720 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 961.612 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Jan. 1, 1987 | YEAR INTRODUCED |
None
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 |
|---|---|---|---|---|---|---|
| Sebaceous gland disorder | 57.27 | 54.69 | 6 | 233 | 68 | 110588992 |
None
| Source | Code | Description |
|---|---|---|
| ATC | M01AC02 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Oxicams |
| 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 | 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:35480 | analgesic |
| CHEBI has role | CHEBI:35481 | non-narcotic analgesic |
| CHEBI has role | CHEBI:35493 | antipyretic |
| CHEBI has role | CHEBI:35544 | EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Arthritis | indication | 3723001 | DOID:848 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 1.25 | acidic |
| pKa2 | 8.43 | acidic |
| pKa3 | 5.18 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | Enzyme | WOMBAT-PK | |||||||
| Prostaglandin G/H synthase 1 | Enzyme | IC50 | 5.94 | DRUG MATRIX |
| ID | Source |
|---|---|
| D01767 | KEGG_DRUG |
| C0076096 | UMLSCUI |
| CHEBI:32192 | CHEBI |
| CHEMBL302795 | ChEMBL_ID |
| DB00469 | DRUGBANK_ID |
| C032801 | MESH_SUPPLEMENTAL_RECORD_UI |
| 54677971 | PUBCHEM_CID |
| 4915 | INN_ID |
| Z1R9N0A399 | UNII |
| 196497 | RXNORM |
| 003632 | NDDF |
| 329913008 | SNOMEDCT_US |
| 395898001 | SNOMEDCT_US |
None