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| Stem definition | Drug id | CAS RN |
|---|---|---|
| sympathomimetics | 2390 | 26652-09-5 |
| Dose | Unit | Route |
|---|---|---|
| 40 | mg | O |
| 40 | mg | P |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 1 | Bocci G, Oprea TI, Benet LZ |
| EoM (Fraction excreted unchanged in urine) | 10 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 5.97 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 30 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 4.40 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 31 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.64 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 2.60 hours | Lombardo F, Berellini G, Obach RS |
| S (Water solubility) | 65 mg/mL | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,ITK,JAK2,MAP2K6,MAP3K21,MAP3K7,MAPK7,MAPKAPK2,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PIM2,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,ZAP70 | 38 | |||
| kinase-selectivity-class | ACVR2A,ACVR2B,ACVRL1,AXL,BRAF,CAMK2B,CAMK2D,CDK4,CDK9,DYRK1B,EIF2AK3,EPHB4,GRK2,JAK2,MAP2K6,MAPK12,PRKCD,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,ULK1,ULK2 | 25 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Jan. 22, 1991 | FDA | HOSPIRA |
| 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 |
|---|---|---|---|---|---|---|
| Maternal exposure during pregnancy | 216.48 | 176.74 | 80 | 467 | 359983 | 90267917 |
| Exposure during pregnancy | 207.86 | 176.74 | 70 | 477 | 238340 | 90389560 |
| Premature delivery | 188.46 | 176.74 | 44 | 503 | 38718 | 90589182 |
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 |
|---|---|---|---|---|---|---|
| Exposure during pregnancy | 232.95 | 165.30 | 62 | 324 | 167362 | 110421551 |
| Maternal exposure during pregnancy | 229.47 | 165.30 | 67 | 319 | 254816 | 110334097 |
| Premature delivery | 199.23 | 165.30 | 40 | 346 | 30592 | 110558321 |
None
| Source | Code | Description |
|---|---|---|
| ATC | G02CA01 | GENITO URINARY SYSTEM AND SEX HORMONES OTHER GYNECOLOGICALS OTHER GYNECOLOGICALS Sympathomimetics, labour repressants |
| MeSH PA | D000318 | Adrenergic beta-Agonists |
| 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 | D058666 | Adrenergic beta-2 Receptor Agonists |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Premature labor | indication | 6383007 | |
| Chorioamnionitis | contraindication | 11612004 | |
| Gestational diabetes mellitus | contraindication | 11687002 | DOID:11714 |
| Hypovolemia | contraindication | 28560003 | |
| Dehydration | contraindication | 34095006 | |
| Hyperthyroidism | contraindication | 34486009 | DOID:7998 |
| Antepartum hemorrhage | contraindication | 34842007 | |
| Migraine | contraindication | 37796009 | DOID:6364 |
| Hypertensive disorder | contraindication | 38341003 | DOID:10763 |
| Mild pre-eclampsia | contraindication | 41114007 | |
| Conduction disorder of the heart | contraindication | 44808001 | |
| Severe pre-eclampsia | contraindication | 46764007 | |
| Pulmonary hypertension | contraindication | 70995007 | DOID:6432 |
| Eclampsia in pregnancy | contraindication | 198992004 | |
| Fetal death | contraindication | 276507005 | |
| Hypertensive urgency | contraindication | 443482000 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 10.35 | acidic |
| pKa2 | 11.01 | acidic |
| pKa3 | 8.82 | 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 | 7.62 | WOMBAT-PK | CHEMBL | |||
| Beta-3 adrenergic receptor | GPCR | EC50 | 6.72 | WOMBAT-PK |
| ID | Source |
|---|---|
| 4019928 | VUID |
| N0000148013 | NUI |
| D01263 | KEGG_DRUG |
| 4018621 | VANDF |
| 4019928 | VANDF |
| C0035661 | UMLSCUI |
| CHEBI:8872 | CHEBI |
| CHEMBL83063 | ChEMBL_ID |
| CHEMBL1367605 | ChEMBL_ID |
| DB00867 | DRUGBANK_ID |
| D012312 | MESH_DESCRIPTOR_UI |
| 33572 | PUBCHEM_CID |
| 7294 | IUPHAR_LIGAND_ID |
| 2608 | INN_ID |
| 23239-51-2 | SECONDARY_CAS_RN |
| I0Q6O6740J | UNII |
| 105470 | RXNORM |
| 1276 | MMSL |
| 1407 | MMSL |
| 5430 | MMSL |
| d00603 | MMSL |
| 001813 | NDDF |
| 004732 | NDDF |
| 372893009 | SNOMEDCT_US |
| 86257005 | SNOMEDCT_US |
| 89785009 | SNOMEDCT_US |
| I0Q6O6740J | INXIGHT DRUGS |
None