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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 1086 | 522-00-9 |
None
| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 32.00 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 5 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 3.349 | Moderate | 0.76 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.859 | Moderate | 0.76 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 19.187 | 10^-6 cm/s | Moderate | 0.76 |
| dh-clint | Dog hepatocyte intrinsic clearance | 79.799 | uL/min/10^6 cells | Moderate | 0.76 |
| dppb | Dog plasma protein binding (% unbound) | 4.180 | % | Moderate | 0.76 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 9.760 | % | Moderate | 0.76 |
| herg | hERG pIC50 | 5.996 | pIC50 | Moderate | 0.76 |
| hh-clint | Human hepatocyte intrinsic clearance | 11.749 | uL/min/10^6 cells | Moderate | 0.76 |
| hlm-clint | Human liver microsomal intrinsic clearance | 56.105 | uL/min/mg protein | Moderate | 0.76 |
| hppb | Human plasma protein binding (% unbound) | 2.600 | % | Moderate | 0.76 |
| kinase-safety-class | ACVR2B,AKT2,AKT3,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK5,CDK9,DYRK1B,EIF2AK3,EPHB4,ERBB2,GRK2,ITK,JAK2,JAK3,MAP3K7,MAPK10,MAPK12,MAPK7,MET,NTRK2,PDK2,PDK4,PDPK1,PIM2,PRKDC,SIK2,SIK3,STK33,TEK,TTK | 34 | |||
| kinase-selectivity-class | PDK4 | 1 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.408 | Moderate | 0.76 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 170.216 | Moderate | 0.76 | |
| mppb | Mouse plasma protein binding (% unbound) | 4.910 | Moderate | 0.76 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 2.667 | Moderate | 0.76 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pld-class | Phospholipidosis risk class (1 = positive, 0 = negative) | 1 | Moderate | 0.76 | |
| pppb | Pig plasma protein binding (% unbound) | 14.150 | % | Moderate | 0.76 |
| rh-clint | Rat hepatocyte intrinsic clearance | 225.424 | uL/min/10^6 cells | Moderate | 0.76 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 20.750 | % | Moderate | 0.76 |
| rppb | Rat plasma protein binding (% unbound) | 5.250 | % | Moderate | 0.76 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 247.172 | uM | Moderate | 0.76 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| None | FDA | PARKE DAVIS |
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | N04AA05 | NERVOUS SYSTEM ANTI-PARKINSON DRUGS ANTICHOLINERGIC AGENTS Tertiary amines |
| MeSH PA | D006633 | Histamine Antagonists |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018494 | Histamine Agents |
| MeSH PA | D018663 | Adrenergic Agents |
| MeSH PA | D018674 | Adrenergic Antagonists |
| MeSH PA | D018678 | Cholinergic Agents |
| MeSH PA | D018680 | Cholinergic Antagonists |
| MeSH PA | D018727 | Muscarinic Antagonists |
| CHEBI has role | CHEBI:37887 | adrenergic antagonist |
| CHEBI has role | CHEBI:37956 | histamine antagonist |
| CHEBI has role | CHEBI:48407 | antiparkinson drug |
| CHEBI has role | CHEBI:48876 | muscarinic antagonist |
| CHEBI has role | CHEBI:66956 | antidyskinesia agent |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Urinary tract obstruction | contraindication | 7163005 | DOID:5200 |
| Chronic obstructive lung disease | contraindication | 13645005 | DOID:3083 |
| Severe chronic ulcerative colitis | contraindication | 14311001 | |
| Disorder of autonomic nervous system | contraindication | 15241006 | |
| Toxic megacolon | contraindication | 28536002 | DOID:1770 |
| Atony of colon | contraindication | 29479008 | |
| Shigellosis | contraindication | 36188001 | |
| Hypertensive disorder | contraindication | 38341003 | DOID:10763 |
| Conduction disorder of the heart | contraindication | 44808001 | |
| Low blood pressure | contraindication | 45007003 | |
| Achalasia of esophagus | contraindication | 45564002 | DOID:9164 |
| Chronic heart failure | contraindication | 48447003 | |
| Dysuria | contraindication | 49650001 | |
| Paralytic ileus | contraindication | 55525008 | DOID:8442 |
| Ulcerative colitis | contraindication | 64766004 | DOID:8577 |
| Hiatal hernia | contraindication | 84089009 | DOID:12642 |
| Open-angle glaucoma | contraindication | 84494001 | DOID:1067 |
| Kidney disease | contraindication | 90708001 | DOID:557 |
| Thyrotoxicosis | contraindication | 90739004 | DOID:7997 |
| Myasthenia gravis | contraindication | 91637004 | DOID:437 |
| Tardive dyskinesia | contraindication | 102449007 | |
| Dysentery | contraindication | 111939009 | |
| Gastrointestinal obstruction | contraindication | 126765001 | |
| Bleeding | contraindication | 131148009 | |
| Gastroesophageal reflux disease | contraindication | 235595009 | DOID:8534 |
| Disease of liver | contraindication | 235856003 | DOID:409 |
| Benign prostatic hyperplasia | contraindication | 266569009 | |
| Retention of urine | contraindication | 267064002 | |
| Fever | contraindication | 386661006 | |
| Angle-closure glaucoma | contraindication | 392291006 | DOID:13550 |
| Pseudomembranous enterocolitis | contraindication | 397683000 | |
| Gastric ulcer | contraindication | 397825006 | DOID:10808 |
| Disorder of coronary artery | contraindication | 414024009 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 9.48 | Basic |
| pKa2 | 3.55 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | GPCR | ANTAGONIST | WOMBAT-PK | CHEMBL | |||||
| Glutamate receptor ionotropic, NMDA 3A | Ion channel | WOMBAT-PK | |||||||
| Acetylcholinesterase | Enzyme | Ki | 4.61 | CHEMBL | |||||
| Cholinesterase | Enzyme | Ki | 7.70 | CHEMBL | |||||
| Solute carrier family 22 member 1 | Transporter | IC50 | 4.69 | CHEMBL | |||||
| Muscarinic acetylcholine receptor M2 | GPCR | ANTAGONIST | Ki | 8.14 | IUPHAR | ||||
| Muscarinic acetylcholine receptor M1 | GPCR | ANTAGONIST | Ki | 8.51 | IUPHAR | ||||
| Butyrylcholinesterase | Enzyme | Ki | 7.70 | CHEMBL | |||||
| Cholinesterase | Enzyme | IC50 | 6.14 | CHEMBL |
| ID | Source |
|---|---|
| 4019750 | VUID |
| N0000147841 | NUI |
| D08426 | KEGG_DRUG |
| 1094-08-2 | SECONDARY_CAS_RN |
| 4018635 | VANDF |
| 4019750 | VANDF |
| C0015042 | UMLSCUI |
| CHEBI:313639 | CHEBI |
| CHEMBL1206 | ChEMBL_ID |
| CHEMBL1200970 | ChEMBL_ID |
| DB00392 | DRUGBANK_ID |
| C084820 | MESH_SUPPLEMENTAL_RECORD_UI |
| 4180 | INN_ID |
| 7WI4P02YN1 | UNII |
| 3290 | PUBCHEM_CID |
| 4134 | RXNORM |
| NOCODE | MMSL |
| 001652 | NDDF |
| 004669 | NDDF |
| 52850008 | SNOMEDCT_US |
| 83309005 | SNOMEDCT_US |
| 7181 | IUPHAR_LIGAND_ID |
| 7WI4P02YN1 | INXIGHT DRUGS |
None