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| Stem definition | Drug id | CAS RN |
|---|---|---|
| bronchodilators, phenethylamine derivatives | 1155 | 13392-18-2 |
| Dose | Unit | Route |
|---|---|---|
| 0.60 | mg | Inhal.aerosol |
| 0.60 | mg | Inhal.powder |
| 4 | mg | Inhal.solution |
| 10 | mg | O |
| 10 | mg | R |
| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 0.08 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 1 | Hosey CM, Chan R, Benet LZ |
| BA (Bioavailability) | 2 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 1.20 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 29 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.53 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 0.87 hours | Lombardo F, Berellini G, Obach RS |
| S (Water solubility) | 0.16 mg/mL | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 0.238 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 1.633 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.341 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 3.981 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 55.390 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 49.540 | % | High | 1 |
| herg | hERG pIC50 | 4.176 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 2.317 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 4.150 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 60.990 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AKT2,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK2,CDK4,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GRK3,GSK3B,ITK,JAK1,JAK2,JAK3,KIT,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPK9,MAPKAPK2,MTOR,NTRK2,PDK1,PDK2,PDPK1,PIK3CB,PIM2,PLK1,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ZAP70 | 53 | |||
| kinase-selectivity-class | ACVR2B,AXL,GRK2,MAP2K6,TEK | 5 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 0.577 | High | 1 | |
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.570 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 76.384 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 54.140 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.813 | 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) | 56.190 | % | High | 1 |
| rat-kpuu-brain | Rat brain Kpuu | 0.009 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 15.453 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 79.210 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 40.500 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 860.994 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Jan. 1, 1965 | YEAR INTRODUCED |
| 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 |
|---|---|---|---|---|---|---|
| Congenital coronary artery malformation | 70.48 | 34.00 | 10 | 1818 | 149 | 90626470 |
| Polyneuropathy | 51.45 | 34.00 | 18 | 1810 | 19323 | 90607296 |
| Acute respiratory failure | 50.17 | 34.00 | 22 | 1806 | 42896 | 90583723 |
| Sinus arrhythmia | 48.41 | 34.00 | 10 | 1818 | 1439 | 90625180 |
| Polyhydramnios | 48.29 | 34.00 | 11 | 1817 | 2497 | 90624122 |
| Arterial thrombosis | 47.42 | 34.00 | 10 | 1818 | 1590 | 90625029 |
| Pancreatic steatosis | 47.16 | 34.00 | 10 | 1818 | 1632 | 90624987 |
| Cervical incompetence | 43.37 | 34.00 | 8 | 1820 | 640 | 90625979 |
| Erysipelas | 38.45 | 34.00 | 12 | 1816 | 9040 | 90617579 |
| 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 |
|---|---|---|---|---|---|---|
| Appendicolith | 163.15 | 34.67 | 63 | 5635 | 13393 | 42602244 |
| Myasthenia gravis | 162.29 | 34.67 | 66 | 5632 | 16071 | 42599566 |
| Blood phosphorus increased | 156.71 | 34.67 | 60 | 5638 | 12465 | 42603172 |
| Hyperphosphataemia | 143.94 | 34.67 | 57 | 5641 | 12947 | 42602690 |
| Appendicitis | 140.38 | 34.67 | 64 | 5634 | 20549 | 42595088 |
| Blood uric acid increased | 124.21 | 34.67 | 54 | 5644 | 15493 | 42600144 |
| Bacterial infection | 116.34 | 34.67 | 62 | 5636 | 27817 | 42587820 |
| Ventricular fibrillation | 114.59 | 34.67 | 63 | 5635 | 30060 | 42585577 |
| Chronic obstructive pulmonary disease | 113.39 | 34.67 | 82 | 5616 | 63032 | 42552605 |
| Hypophosphataemia | 111.81 | 34.67 | 55 | 5643 | 20890 | 42594747 |
| Neuralgia | 109.73 | 34.67 | 58 | 5640 | 25589 | 42590048 |
| Iron deficiency | 106.93 | 34.67 | 44 | 5654 | 11017 | 42604620 |
| Cardiogenic shock | 104.72 | 34.67 | 63 | 5635 | 35577 | 42580060 |
| Stress | 99.48 | 34.67 | 66 | 5632 | 44146 | 42571491 |
| Dry mouth | 98.21 | 34.67 | 63 | 5635 | 39816 | 42575821 |
| Blood cholesterol increased | 96.41 | 34.67 | 54 | 5644 | 26687 | 42588950 |
| Incorrect route of product administration | 92.87 | 34.67 | 51 | 5647 | 24254 | 42591383 |
| Sleep disorder therapy | 89.69 | 34.67 | 34 | 5664 | 6860 | 42608777 |
| Analgesic therapy | 87.86 | 34.67 | 33 | 5665 | 6491 | 42609146 |
| Drug therapy | 84.93 | 34.67 | 32 | 5666 | 6348 | 42609289 |
| Abdominal distension | 83.08 | 34.67 | 72 | 5626 | 71663 | 42543974 |
| Ascites | 80.42 | 34.67 | 64 | 5634 | 56614 | 42559023 |
| Thrombosis | 77.79 | 34.67 | 68 | 5630 | 68443 | 42547194 |
| Diabetes mellitus | 75.05 | 34.67 | 63 | 5635 | 60024 | 42555613 |
| Swelling | 73.66 | 34.67 | 60 | 5638 | 54825 | 42560812 |
| Intentional product misuse | 69.37 | 34.67 | 61 | 5637 | 61839 | 42553798 |
| Sleep disorder | 67.54 | 34.67 | 54 | 5644 | 48041 | 42567596 |
| General physical health deterioration | 65.03 | 34.67 | 90 | 5608 | 151156 | 42464481 |
| Hyponatraemia | 55.45 | 34.67 | 68 | 5630 | 101394 | 42514243 |
| Multiple organ dysfunction syndrome | 54.59 | 34.67 | 66 | 5632 | 96969 | 42518668 |
| Pulmonary embolism | 54.12 | 34.67 | 73 | 5625 | 119539 | 42496098 |
| Drug intolerance | 49.02 | 34.67 | 57 | 5641 | 80367 | 42535270 |
| Somnolence | 47.66 | 34.67 | 75 | 5623 | 141030 | 42474607 |
| Drug hypersensitivity | 39.46 | 34.67 | 57 | 5641 | 99332 | 42516305 |
| Activated partial thromboplastin time prolonged | 38.79 | 34.67 | 25 | 5673 | 15878 | 42599759 |
| Constipation | 37.50 | 34.67 | 73 | 5625 | 162218 | 42453419 |
| Congenital cystic lung | 36.49 | 34.67 | 8 | 5690 | 223 | 42615414 |
| 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 |
|---|---|---|---|---|---|---|
| Appendicolith | 208.07 | 28.45 | 64 | 7145 | 14191 | 110567899 |
| Myasthenia gravis | 193.77 | 28.45 | 67 | 7142 | 21444 | 110560646 |
| Blood phosphorus increased | 187.23 | 28.45 | 61 | 7148 | 16279 | 110565811 |
| Hyperphosphataemia | 171.00 | 28.45 | 57 | 7152 | 16324 | 110565766 |
| Appendicitis | 168.29 | 28.45 | 65 | 7144 | 28399 | 110553691 |
| Chronic obstructive pulmonary disease | 156.26 | 28.45 | 94 | 7115 | 109064 | 110473026 |
| Ventricular fibrillation | 144.90 | 28.45 | 65 | 7144 | 41248 | 110540842 |
| Blood uric acid increased | 144.70 | 28.45 | 54 | 7155 | 21475 | 110560615 |
| Hypophosphataemia | 125.33 | 28.45 | 55 | 7154 | 33127 | 110548963 |
| Cardiogenic shock | 121.78 | 28.45 | 64 | 7145 | 57274 | 110524816 |
| Bacterial infection | 119.96 | 28.45 | 59 | 7150 | 45977 | 110536113 |
| Neuralgia | 117.07 | 28.45 | 59 | 7150 | 48419 | 110533671 |
| Iron deficiency | 115.65 | 28.45 | 44 | 7165 | 18432 | 110563658 |
| Sleep disorder therapy | 115.19 | 28.45 | 35 | 7174 | 7436 | 110574654 |
| Analgesic therapy | 111.77 | 28.45 | 34 | 7175 | 7250 | 110574840 |
| Drug therapy | 107.48 | 28.45 | 33 | 7176 | 7258 | 110574832 |
| Ascites | 102.84 | 28.45 | 68 | 7141 | 92740 | 110489350 |
| Stress | 92.74 | 28.45 | 67 | 7142 | 105281 | 110476809 |
| Diabetes mellitus | 91.60 | 28.45 | 65 | 7144 | 99316 | 110482774 |
| Thrombosis | 84.18 | 28.45 | 64 | 7145 | 108598 | 110473492 |
| Incorrect route of product administration | 83.47 | 28.45 | 52 | 7157 | 64009 | 110518081 |
| Abdominal distension | 81.70 | 28.45 | 77 | 7132 | 175026 | 110407064 |
| General physical health deterioration | 75.43 | 28.45 | 114 | 7095 | 425181 | 110156909 |
| Hyponatraemia | 74.61 | 28.45 | 81 | 7128 | 217572 | 110364518 |
| Multiple organ dysfunction syndrome | 73.23 | 28.45 | 68 | 7141 | 151642 | 110430448 |
| Intentional product misuse | 68.88 | 28.45 | 62 | 7147 | 132842 | 110449248 |
| Pulmonary embolism | 68.63 | 28.45 | 77 | 7132 | 214397 | 110367693 |
| Somnolence | 64.83 | 28.45 | 88 | 7121 | 297361 | 110284729 |
| Congenital coronary artery malformation | 60.98 | 28.45 | 10 | 7199 | 117 | 110581973 |
| Dry mouth | 52.67 | 28.45 | 65 | 7144 | 199883 | 110382207 |
| Anaemia | 47.70 | 28.45 | 108 | 7101 | 546978 | 110035112 |
| Benign prostatic hyperplasia | 46.36 | 28.45 | 23 | 7186 | 18211 | 110563879 |
| Sepsis | 45.98 | 28.45 | 79 | 7130 | 327267 | 110254823 |
| Constipation | 45.93 | 28.45 | 83 | 7126 | 357703 | 110224387 |
| Activated partial thromboplastin time prolonged | 44.72 | 28.45 | 24 | 7185 | 22344 | 110559746 |
| Congenital hiatus hernia | 43.13 | 28.45 | 16 | 7193 | 6243 | 110575847 |
| Blood cholesterol increased | 42.23 | 28.45 | 56 | 7153 | 184729 | 110397361 |
| Acute respiratory failure | 36.79 | 28.45 | 34 | 7175 | 75226 | 110506864 |
| Sleep disorder | 36.18 | 28.45 | 54 | 7155 | 198590 | 110383500 |
| Abdominal pain | 35.81 | 28.45 | 93 | 7116 | 512896 | 110069194 |
| Cardiac failure | 35.60 | 28.45 | 52 | 7157 | 187574 | 110394516 |
| Bronchopulmonary aspergillosis allergic | 35.17 | 28.45 | 15 | 7194 | 8411 | 110573679 |
| End stage renal disease | 34.61 | 28.45 | 20 | 7189 | 21453 | 110560637 |
| Pancreatic steatosis | 34.46 | 28.45 | 10 | 7199 | 1812 | 110580278 |
| Anticoagulant therapy | 34.37 | 28.45 | 13 | 7196 | 5348 | 110576742 |
| Antacid therapy | 34.09 | 28.45 | 13 | 7196 | 5471 | 110576619 |
| Presyncope | 33.92 | 28.45 | 27 | 7182 | 48860 | 110533230 |
| Polyhydramnios | 33.87 | 28.45 | 10 | 7199 | 1923 | 110580167 |
| Sinus arrhythmia | 32.73 | 28.45 | 10 | 7199 | 2160 | 110579930 |
| Xanthelasma | 31.81 | 28.45 | 6 | 7203 | 163 | 110581927 |
| Atrioventricular block | 30.66 | 28.45 | 17 | 7192 | 16860 | 110565230 |
| Condition aggravated | 30.46 | 28.45 | 111 | 7098 | 734725 | 109847365 |
| Cervical incompetence | 30.00 | 28.45 | 7 | 7202 | 540 | 110581550 |
| Bacteroides infection | 29.82 | 28.45 | 10 | 7199 | 2909 | 110579181 |
| Gout | 29.30 | 28.45 | 22 | 7187 | 36544 | 110545546 |
| Arterial thrombosis | 29.17 | 28.45 | 10 | 7199 | 3109 | 110578981 |
| Rash | 28.61 | 28.45 | 9 | 7200 | 820955 | 109761135 |
None
| Source | Code | Description |
|---|---|---|
| ATC | G02CA03 | GENITO URINARY SYSTEM AND SEX HORMONES OTHER GYNECOLOGICALS OTHER GYNECOLOGICALS Sympathomimetics, labour repressants |
| ATC | R03AC04 | RESPIRATORY SYSTEM DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES ADRENERGICS, INHALANTS Selective beta-2-adrenoreceptor agonists |
| ATC | R03AL01 | RESPIRATORY SYSTEM DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES ADRENERGICS, INHALANTS Adrenergics in combination with anticholinergics incl. triple combinations with corticosteroids |
| ATC | R03CC04 | RESPIRATORY SYSTEM DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES ADRENERGICS FOR SYSTEMIC USE Selective beta-2-adrenoreceptor agonists |
| MeSH PA | D000318 | Adrenergic beta-Agonists |
| MeSH PA | D001993 | Bronchodilator Agents |
| MeSH PA | D012102 | Reproductive Control Agents |
| MeSH PA | D013566 | Sympathomimetics |
| MeSH PA | D015149 | Tocolytic Agents |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018663 | Adrenergic Agents |
| MeSH PA | D018927 | Anti-Asthmatic Agents |
| MeSH PA | D019141 | Respiratory System Agents |
| MeSH PA | D058666 | Adrenergic beta-2 Receptor Agonists |
| CHEBI has role | CHEBI:35522 | ฮฒ-adrenergic agonist |
| CHEBI has role | CHEBI:35523 | bronchodilator agent |
| CHEBI has role | CHEBI:35524 | sympathomimetic agent |
| CHEBI has role | CHEBI:35554 | cardiovascular drug |
| CHEBI has role | CHEBI:65023 | anti-asthmatic agent |
| CHEBI has role | CHEBI:66993 | tocolytic agent |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 9.48 | acidic |
| pKa2 | 11.02 | acidic |
| pKa3 | 11.67 | acidic |
| pKa4 | 12.2 | acidic |
| pKa5 | 8.03 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | GPCR | AGONIST | EC50 | 6.90 | WOMBAT-PK | IUPHAR | |||
| Beta-1 adrenergic receptor | GPCR | AGONIST | EC50 | 7.50 | IUPHAR | ||||
| Beta-3 adrenergic receptor | GPCR | AGONIST | EC50 | 7.60 | IUPHAR | ||||
| Beta-3 adrenergic receptor | GPCR | AGONIST | EC50 | 7.60 | IUPHAR | ||||
| Beta-2 adrenergic receptor | GPCR | IC50 | 7.22 | CHEMBL |
| ID | Source |
|---|---|
| 4025246 | VUID |
| N0000171778 | NUI |
| D01428 | KEGG_DRUG |
| 4025246 | VANDF |
| C0015840 | UMLSCUI |
| CHEBI:149226 | CHEBI |
| ZVJ | PDB_CHEM_ID |
| CHEMBL32800 | ChEMBL_ID |
| DB01288 | DRUGBANK_ID |
| D005280 | MESH_DESCRIPTOR_UI |
| 3343 | PUBCHEM_CID |
| 557 | IUPHAR_LIGAND_ID |
| 3073 | INN_ID |
| 36369-23-0 | SECONDARY_CAS_RN |
| 22M9P70OQ9 | UNII |
| 203124 | RXNORM |
| 003460 | NDDF |
| 003461 | NDDF |
| 349924004 | SNOMEDCT_US |
| 395976006 | SNOMEDCT_US |
| 396053003 | SNOMEDCT_US |
| 1944-10-1 | SECONDARY_CAS_RN |
| 130156-24-0 | SECONDARY_CAS_RN |
| 22M9P70OQ9 | INXIGHT DRUGS |
None