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| Stem definition | Drug id | CAS RN |
|---|---|---|
| non-steroidal anti-inflammatory agents, arylbutanoic acid derivatives | 1145 | 36330-85-5 |
| Dose | Unit | Route |
|---|---|---|
| 0.60 | g | O |
| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 50.56 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 78 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 0.687 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.948 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 117.220 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 15.740 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 1.580 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 3.670 | % | High | 1 |
| herg | hERG pIC50 | 4.575 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 7.396 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.573 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 2.070 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK5,CDK9,DYRK1B,EIF2AK3,ERBB2,GRK2,ITK,MAP2K6,MAP3K21,MAP3K7,MAPK7,PDK1,PDK2,PDK4,PIK3CB,PIK3CG,PRKDC,STK33,TEK,TGFBR1,TTK | 29 | |||
| kinase-selectivity-class | AXL,GRK2 | 2 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 4.027 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 115.080 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 7.040 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.618 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 2.950 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 35.892 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 78.680 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 1.910 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 907.821 | uM | High | 1 |
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| Source | Code | Description |
|---|---|---|
| ATC | M01AE05 | 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 | 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 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 4.68 | 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 | WOMBAT-PK | SCIENTIFIC LITERATURE | |||||
| Prostaglandin G/H synthase 1 | Enzyme | INHIBITOR | WOMBAT-PK | SCIENTIFIC LITERATURE | |||||
| Prostaglandin G/H synthase 1 | Enzyme | IC50 | 5.41 | CHEMBL | |||||
| Prostaglandin G/H synthase 2 | Enzyme | IC50 | 5.09 | CHEMBL |
| ID | Source |
|---|---|
| D01344 | KEGG_DRUG |
| C0060156 | UMLSCUI |
| CHEBI:31599 | CHEBI |
| CHEMBL277522 | ChEMBL_ID |
| DB08981 | DRUGBANK_ID |
| C010725 | MESH_SUPPLEMENTAL_RECORD_UI |
| 3335 | PUBCHEM_CID |
| 3439 | INN_ID |
| 9815R1WR9B | UNII |
| 151967 | RXNORM |
| 004090 | NDDF |
| 329623001 | SNOMEDCT_US |
| 396052008 | SNOMEDCT_US |
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