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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-inflammatory agents, ibufenac derivatives | 1141 | 5728-52-9 |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 0.295 | Moderate | 0.71 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.416 | Moderate | 0.71 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 206.063 | 10^-6 cm/s | Moderate | 0.71 |
| dh-clint | Dog hepatocyte intrinsic clearance | 4.808 | uL/min/10^6 cells | Moderate | 0.71 |
| dppb | Dog plasma protein binding (% unbound) | 1.420 | % | Moderate | 0.71 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 2.650 | % | Moderate | 0.71 |
| herg | hERG pIC50 | 4.101 | pIC50 | Moderate | 0.71 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.574 | uL/min/10^6 cells | Moderate | 0.71 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.296 | uL/min/mg protein | Moderate | 0.71 |
| hppb | Human plasma protein binding (% unbound) | 1.340 | % | Moderate | 0.71 |
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,DYRK1B,EIF2AK3,ERBB2,GRK2,ITK,MAP2K6,MAPK7,PDK1,PDK2,PDK4,PIK3CB,PRKDC,TEK,TGFBR1 | 23 | |||
| kinase-selectivity-class | AXL,GRK2 | 2 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 1.472 | Moderate | 0.71 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 21.038 | Moderate | 0.71 | |
| mppb | Mouse plasma protein binding (% unbound) | 9.780 | Moderate | 0.71 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.109 | Moderate | 0.71 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 1.970 | % | Moderate | 0.71 |
| rh-clint | Rat hepatocyte intrinsic clearance | 3.373 | uL/min/10^6 cells | Moderate | 0.71 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 83.650 | % | Moderate | 0.71 |
| rppb | Rat plasma protein binding (% unbound) | 1.390 | % | Moderate | 0.71 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 954.993 | uM | Moderate | 0.71 |
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| Source | Code | Description |
|---|---|---|
| ATC | M02AA08 | MUSCULO-SKELETAL SYSTEM TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN Antiinflammatory preparations, non-steroids for topical use |
| 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 agent |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Pain | indication | 22253000 | |
| Osteoarthritis | indication | 396275006 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 4.4 | acidic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | Enzyme | INHIBITOR | KEGG DRUG | KEGG DRUG | |||||
| Prostaglandin G/H synthase 1 | Enzyme | INHIBITOR | IC50 | 6.05 | DRUG MATRIX | KEGG DRUG |
| ID | Source |
|---|---|
| D01675 | KEGG_DRUG |
| C0877860 | UMLSCUI |
| CHEBI:31597 | CHEBI |
| CHEMBL413965 | ChEMBL_ID |
| DB07477 | DRUGBANK_ID |
| 3332 | PUBCHEM_CID |
| C012776 | MESH_SUPPLEMENTAL_RECORD_UI |
| 5831 | INN_ID |
| 94WNJ5U8L7 | UNII |
| 225536 | RXNORM |
| 003698 | NDDF |
| 350320002 | SNOMEDCT_US |
| 396051001 | SNOMEDCT_US |
| BP4 | PDB_CHEM_ID |
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