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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 2784 | 51-67-2 |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
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| Source | Code | Description |
|---|---|---|
| MeSH PA | D013566 | Sympathomimetics |
| MeSH PA | D014179 | Neurotransmitter Uptake Inhibitors |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018663 | Adrenergic Agents |
| MeSH PA | D018759 | Adrenergic Uptake Inhibitors |
| MeSH PA | D049990 | Membrane Transport Modulators |
| CHEBI has role | CHEBI:25512 | neurotransmitter |
| CHEBI has role | CHEBI:37733 | EC 3.1.1.8 (cholinesterase) inhibitor |
| CHEBI has role | CHEBI:48407 | antiparkinson drug |
| CHEBI has role | CHEBI:50514 | vasoconstrictor agent |
| CHEBI has role | CHEBI:75771 | mouse metabolite |
| CHEBI has role | CHEBI:76971 | <em>Escherichia coli</em> metabolite |
| CHEBI has role | CHEBI:77746 | human metabolite |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Hypercholesterolemia | indication | 13644009 | |
| Hyperlipidemia | indication | 55822004 | DOID:1168 |
| Biliary Obstruction with Pruritus | indication | ||
| Poisoning by digitalis glycoside | off-label use | 12876009 | |
| Chronic diarrhea | off-label use | 236071009 | |
| Classical phenylketonuria | contraindication | 7573000 | |
| Constipation | contraindication | 14760008 | DOID:2089 |
| Hypovolemia | contraindication | 28560003 | |
| Blood coagulation disorder | contraindication | 64779008 | DOID:1247 |
| Hemorrhoids | contraindication | 70153002 | DOID:9746 |
| Kidney disease | contraindication | 90708001 | DOID:557 |
| Calculus in biliary tract | contraindication | 266474003 | |
| Complete Biliary Obstruction | contraindication |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 10.46 | acidic |
| pKa2 | 9.73 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Trace amine-associated receptor 1 | GPCR | AGONIST | EC50 | 7.16 | WOMBAT-PK | SCIENTIFIC LITERATURE | |||
| Beta-secretase 1 | Enzyme | Kd | 2.70 | CHEMBL | |||||
| 5-hydroxytryptamine receptor 3A | Ion channel | EC50 | 4.59 | CHEMBL | |||||
| Trace amine-associated receptor 1 | GPCR | AGONIST | EC50 | 7.20 | IUPHAR | ||||
| TyR1 | GPCR | EC50 | 6.43 | CHEMBL | |||||
| Serotonin (5-HT) receptor | GPCR | Kd | 5.07 | CHEMBL | |||||
| Trace amine-associated receptor 1 | GPCR | AGONIST | EC50 | 7.10 | IUPHAR |
| ID | Source |
|---|---|
| 4021457 | VUID |
| N0000148848 | NUI |
| 4021457 | VANDF |
| C0041479 | UMLSCUI |
| CHEBI:15760 | CHEBI |
| AEF | PDB_CHEM_ID |
| CHEMBL11608 | ChEMBL_ID |
| DB08841 | DRUGBANK_ID |
| CHEMBL1255790 | ChEMBL_ID |
| D014439 | MESH_DESCRIPTOR_UI |
| 5610 | PUBCHEM_CID |
| 2150 | IUPHAR_LIGAND_ID |
| 60-19-5 | SECONDARY_CAS_RN |
| X8ZC7V0OX3 | UNII |
| 10958 | RXNORM |
| 007120 | NDDF |
| 007121 | NDDF |
| X8ZC7V0OX3 | INXIGHT DRUGS |
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