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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 5-lipo-oxygenase inhibitors, anti-inflammatory | 2862 | 111406-87-2 |
None
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 0.14 mg/mL | Bocci G, Oprea TI, Benet LZ |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 169.28 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 2.138 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.543 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 62.373 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 9.376 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 9.640 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 15.280 | % | High | 1 |
| herg | hERG pIC50 | 4.334 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 6.427 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 5.572 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 10.090 | % | High | 1 |
| kinase-safety-class | ACVR2B,AXL,BRAF,CAMK2D,CDK5,CDK9,EIF2AK3,ERBB2,GRK2,ITK,MAPK10,MAPK7,PDK1,PDK2,PDK4,PIK3CB,PRKDC | 17 | |||
| kinase-selectivity-class | AXL,DYRK1B,GRK2,STK33 | 4 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 2.871 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 45.604 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 10.490 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 5.140 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pld-class | Phospholipidosis risk class (1 = positive, 0 = negative) | 0 | High | 1 | |
| pppb | Pig plasma protein binding (% unbound) | 20.790 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 26.485 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 73.900 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 8.380 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 353.997 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Dec. 9, 1996 | FDA | CHIESI USA INC |
| 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 |
|---|---|---|---|---|---|---|
| Asthma | 50.93 | 37.44 | 25 | 459 | 242135 | 90385828 |
| Anaphylactic reaction | 37.72 | 37.44 | 15 | 469 | 87509 | 90540454 |
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 |
|---|---|---|---|---|---|---|
| Asthma | 40.30 | 31.88 | 19 | 378 | 250272 | 110338630 |
None
| Source | Code | Description |
|---|---|---|
| FDA PE | N0000008683 | Decreased Leukotriene Production |
| 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 | D006727 | Hormone Antagonists |
| MeSH PA | D016859 | Lipoxygenase 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 |
| MeSH PA | D020024 | Leukotriene Antagonists |
| FDA MoA | N0000175955 | 5-Lipoxygenase Inhibitors |
| FDA EPC | N0000175956 | 5-Lipoxygenase Inhibitor |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:35610 | antineoplastic agent |
| CHEBI has role | CHEBI:49159 | leukotriene antagonist |
| CHEBI has role | CHEBI:49167 | anti-asthmatic drug |
| CHEBI has role | CHEBI:64964 | EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor |
| CHEBI has role | CHEBI:65023 | anti-asthmatic agent |
| CHEBI has role | CHEBI:67079 | anti-inflammatory agent |
| CHEBI has role | CHEBI:75835 | anti-anaemic agent |
| CHEBI has role | CHEBI:173084 | ferroptosis inhibitor |
| CHEBI has role | CHEBI:233423 | antifibrotic agent |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Non-allergic asthma | indication | 266361008 | DOID:9360 |
| Allergic asthma | indication | 389145006 | DOID:9415 |
| Asthma management | indication | 406162001 | |
| Suicidal thoughts | contraindication | 6471006 | |
| Hallucinations | contraindication | 7011001 | |
| Mood swings | contraindication | 18963009 | |
| Feeling agitated | contraindication | 24199005 | |
| Depressive disorder | contraindication | 35489007 | |
| Anxiety | contraindication | 48694002 | |
| Dream disorder | contraindication | 85418005 | |
| Liver function tests abnormal | contraindication | 166603001 | |
| Disease of liver | contraindication | 235856003 | DOID:409 |
| Tremors | contraindication | ||
| Nervousness | contraindication |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 7.96 | acidic |
| pKa2 | 13.02 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Arachidonate 5-lipoxygenase | Enzyme | INHIBITOR | IC50 | 6.52 | CHEMBL | CHEMBL | |||
| Arachidonate 15-lipoxygenase | Enzyme | IC50 | 6.40 | CHEMBL | |||||
| Cysteinyl leukotriene receptor 2 | GPCR | IC50 | 5.82 | WOMBAT-PK | |||||
| Leukotriene A-4 hydrolase | Enzyme | IC50 | 6.07 | WOMBAT-PK | |||||
| Leukotriene B4 receptor 1 | GPCR | IC50 | 6.38 | CHEMBL | |||||
| Arachidonate 5-lipoxygenase-activating protein | Cytosolic other | IC50 | 5.66 | CHEMBL | |||||
| Bifunctional epoxide hydrolase 2 | Enzyme | IC50 | 6.23 | CHEMBL | |||||
| Prostaglandin E synthase | Enzyme | IC50 | 6.22 | CHEMBL | |||||
| Protein-lysine 6-oxidase | Enzyme | IC50 | 5.46 | CHEMBL | |||||
| Arachidonate 5-lipoxygenase | Enzyme | IC50 | 6.85 | CHEMBL | |||||
| Arachidonate 5-lipoxygenase | Enzyme | IC50 | 6.72 | CHEMBL |
| ID | Source |
|---|---|
| 4021009 | VUID |
| N0000148478 | NUI |
| D00414 | KEGG_DRUG |
| 4021009 | VANDF |
| C0081408 | UMLSCUI |
| CHEBI:10112 | CHEBI |
| CHEMBL93 | ChEMBL_ID |
| DB00744 | DRUGBANK_ID |
| 60490 | PUBCHEM_CID |
| C063449 | MESH_SUPPLEMENTAL_RECORD_UI |
| 5297 | IUPHAR_LIGAND_ID |
| 6595 | INN_ID |
| V1L22WVE2S | UNII |
| 40575 | RXNORM |
| 254934 | MMSL |
| 5704 | MMSL |
| d04103 | MMSL |
| 006297 | NDDF |
| 108617005 | SNOMEDCT_US |
| 386180009 | SNOMEDCT_US |
| V1L22WVE2S | INXIGHT DRUGS |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| ZYFLO | HUMAN PRESCRIPTION DRUG LABEL | 1 | 10122-901 | TABLET | 600 mg | ORAL | NDA | 14 sections |
| Zileuton | HUMAN PRESCRIPTION DRUG LABEL | 1 | 31722-044 | TABLET, FILM COATED, EXTENDED RELEASE | 600 mg | ORAL | ANDA | 25 sections |
| Zileuton | HUMAN PRESCRIPTION DRUG LABEL | 1 | 51407-741 | TABLET, MULTILAYER, EXTENDED RELEASE | 600 mg | ORAL | ANDA | 17 sections |
| Zileuton | HUMAN PRESCRIPTION DRUG LABEL | 1 | 64380-189 | TABLET, MULTILAYER, EXTENDED RELEASE | 600 mg | ORAL | ANDA | 16 sections |
| Zileuton | Human Prescription Drug Label | 1 | 64980-206 | TABLET, EXTENDED RELEASE | 600 mg | ORAL | ANDA | 17 sections |
| ZILEUTON | HUMAN PRESCRIPTION DRUG LABEL | 1 | 68180-169 | TABLET, EXTENDED RELEASE | 600 1 | ORAL | ANDA | 24 sections |
| Zileuton | HUMAN PRESCRIPTION DRUG LABEL | 1 | 72603-246 | TABLET, FILM COATED, EXTENDED RELEASE | 600 mg | ORAL | ANDA | 25 sections |