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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 987 | 60-00-4 |
None
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 3 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 91 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 95 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 66.03 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| July 16, 1953 | FDA | MEDICIS |
| 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 |
|---|---|---|---|---|---|---|
| Gastrointestinal toxicity | 405.36 | 69.98 | 87 | 2869 | 9380 | 90616111 |
| Pulmonary toxicity | 382.80 | 69.98 | 86 | 2870 | 11445 | 90614046 |
| Neoplasm malignant | 295.21 | 69.98 | 87 | 2869 | 33793 | 90591698 |
| Joint injury | 293.92 | 69.98 | 86 | 2870 | 32578 | 90592913 |
| Hepatotoxicity | 269.28 | 69.98 | 87 | 2869 | 45755 | 90579736 |
| Joint stiffness | 178.78 | 69.98 | 74 | 2882 | 77968 | 90547523 |
| Therapy non-responder | 177.10 | 69.98 | 87 | 2869 | 136617 | 90488874 |
| Musculoskeletal pain | 158.60 | 69.98 | 87 | 2869 | 171164 | 90454327 |
| C-reactive protein abnormal | 155.79 | 69.98 | 78 | 2878 | 127351 | 90498140 |
| Musculoskeletal stiffness | 114.81 | 69.98 | 87 | 2869 | 296445 | 90329046 |
| Treatment failure | 110.71 | 69.98 | 86 | 2870 | 303842 | 90321649 |
| Therapeutic product effect incomplete | 102.89 | 69.98 | 69 | 2887 | 193827 | 90431664 |
| Infection | 97.50 | 69.98 | 86 | 2870 | 362008 | 90263483 |
| Pain in extremity | 86.94 | 69.98 | 89 | 2867 | 450440 | 90175051 |
| Joint swelling | 72.00 | 69.98 | 85 | 2871 | 503215 | 90122276 |
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 |
|---|---|---|---|---|---|---|
| Gastrointestinal toxicity | 234.38 | 69.70 | 56 | 3099 | 11092 | 110575052 |
| Pulmonary toxicity | 208.54 | 69.70 | 56 | 3099 | 17690 | 110568454 |
| Joint injury | 171.51 | 69.70 | 58 | 3097 | 39936 | 110546208 |
| Neoplasm malignant | 167.72 | 69.70 | 56 | 3099 | 37087 | 110549057 |
| Hepatotoxicity | 138.51 | 69.70 | 56 | 3099 | 63344 | 110522800 |
| Central nervous system mass | 135.21 | 69.70 | 23 | 3132 | 811 | 110585333 |
| Wall motion score index abnormal | 135.01 | 69.70 | 23 | 3132 | 818 | 110585326 |
| Airway remodelling | 132.41 | 69.70 | 23 | 3132 | 919 | 110585225 |
| Joint stiffness | 128.58 | 69.70 | 54 | 3101 | 67189 | 110518955 |
| Atopy | 127.75 | 69.70 | 23 | 3132 | 1131 | 110585013 |
| Cardiac septal defect | 118.13 | 69.70 | 21 | 3134 | 960 | 110585184 |
| Eosinophilic myocarditis | 114.17 | 69.70 | 23 | 3132 | 2062 | 110584082 |
| Microangiopathy | 106.04 | 69.70 | 23 | 3132 | 2949 | 110583195 |
| Therapy non-responder | 90.26 | 69.70 | 56 | 3099 | 157251 | 110428893 |
| Eosinophil count decreased | 89.90 | 69.70 | 23 | 3132 | 5995 | 110580149 |
| Nodule | 89.44 | 69.70 | 34 | 3121 | 32597 | 110553547 |
| Eosinophilic pneumonia | 85.72 | 69.70 | 23 | 3132 | 7204 | 110578940 |
| Blood immunoglobulin E increased | 84.93 | 69.70 | 23 | 3132 | 7459 | 110578685 |
| Musculoskeletal pain | 82.50 | 69.70 | 56 | 3099 | 182967 | 110403177 |
| Respiratory symptom | 77.31 | 69.70 | 25 | 3130 | 14920 | 110571224 |
| C-reactive protein abnormal | 76.46 | 69.70 | 47 | 3108 | 129648 | 110456496 |
| Ventricular hypokinesia | 75.73 | 69.70 | 23 | 3132 | 11191 | 110574953 |
| Eosinophilic granulomatosis with polyangiitis | 72.52 | 69.70 | 22 | 3133 | 10664 | 110575480 |
| Nasal polyps | 72.04 | 69.70 | 23 | 3132 | 13177 | 110572967 |
None
| Source | Code | Description |
|---|---|---|
| FDA PE | N0000008556 | Decreased Coagulation Factor Activity |
| FDA MoA | N0000175089 | Calcium Chelating Activity |
| MeSH PA | D000925 | Anticoagulants |
| MeSH PA | D002614 | Chelating Agents |
| MeSH PA | D005503 | Food Additives |
| MeSH PA | D006401 | Hematologic Agents |
| MeSH PA | D064449 | Sequestering Agents |
| MeSH PA | D065096 | Calcium Chelating Agents |
| FDA MoA | N0000175962 | Lead Chelating Activity |
| FDA EPC | N0000175963 | Lead Chelator |
| FDA EPC | N0000175980 | Anti-coagulant |
| CHEBI has role | CHEBI:35526 | hypoglycemic agent |
| CHEBI has role | CHEBI:35554 | cardiovascular drug |
| CHEBI has role | CHEBI:66981 | ophthalmology drug |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Digitalis toxicity by EKG | indication | 6412007 | |
| Hypercalcemia | indication | 66931009 | DOID:12678 |
| Accidental poisoning by lead and its compounds and fumes | indication | 216777009 | |
| Cerebral edema | contraindication | 2032001 | |
| Anuria | contraindication | 2472002 | DOID:2983 |
| Hypocalcemia | contraindication | 5291005 | |
| Dehydration | contraindication | 34095006 | |
| Hypokalemia | contraindication | 43339004 | |
| Chronic heart failure | contraindication | 48447003 | |
| Acute nephropathy | contraindication | 58574008 | |
| Oliguria | contraindication | 83128009 | |
| Epilepsy | contraindication | 84757009 | DOID:1826 |
| Kidney disease | contraindication | 90708001 | DOID:557 |
| Inflammatory disease of liver | contraindication | 128241005 | |
| Pulmonary tuberculosis | contraindication | 154283005 | DOID:2957 |
| Disease of liver | contraindication | 235856003 | DOID:409 |
| Lesion of brain | contraindication | 301766008 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 0.96 | acidic |
| pKa2 | 1.56 | acidic |
| pKa3 | 2.15 | acidic |
| pKa4 | 2.75 | acidic |
| pKa5 | 10.12 | Basic |
| pKa6 | 6.12 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Enzyme | IC50 | 4.85 | CHEMBL | |||||
| Ceramide glucosyltransferase | Enzyme | WOMBAT-PK | |||||||
| Amyloid beta A4 protein | Membrane other | IC50 | 5.11 | CHEMBL | |||||
| Eyes absent homolog 2 | Enzyme | IC50 | 4.19 | CHEMBL | |||||
| Beta-lactamase | Enzyme | IC50 | 4.55 | CHEMBL | |||||
| Beta-lactamase VIM-1; Class B carbapenemase VIM-1; Metallo-beta-lactamase; Metallo-beta-lactamase VIM-1; Metallobeta-lactamase; VIM-1; VIM-1 metallo-beta lactamase; VIM-1 metallo-beta-lactamase; VIM-1 | Enzyme | IC50 | 5.03 | CHEMBL | |||||
| cAMP-specific 3',5'-cyclic phosphodiesterase 4B | Enzyme | IC50 | 4.13 | CHEMBL | |||||
| Beta-lactamase NDM-1 | Enzyme | IC50 | 6.40 | CHEMBL |
| ID | Source |
|---|---|
| 4031052 | VUID |
| N0000183560 | NUI |
| D00052 | KEGG_DRUG |
| 6381-92-6 | SECONDARY_CAS_RN |
| 4017473 | VANDF |
| 4017479 | VANDF |
| 4017590 | VANDF |
| 4018923 | VANDF |
| 4020659 | VANDF |
| 4031052 | VANDF |
| C0013618 | UMLSCUI |
| CHEBI:4735 | CHEBI |
| CHEMBL858 | ChEMBL_ID |
| CHEMBL3989507 | ChEMBL_ID |
| DB00974 | DRUGBANK_ID |
| CHEMBL3989522 | ChEMBL_ID |
| D004492 | MESH_DESCRIPTOR_UI |
| 6049 | PUBCHEM_CID |
| 534 | INN_ID |
| 6766-87-6 | SECONDARY_CAS_RN |
| 9G34HU7RV0 | UNII |
| 1903 | RXNORM |
| 23 | MMSL |
| 30988 | MMSL |
| 3413 | MMSL |
| 4651 | MMSL |
| 4652 | MMSL |
| 728 | MMSL |
| NOCODE | MMSL |
| d00742 | MMSL |
| d01403 | MMSL |
| 001090 | NDDF |
| 001091 | NDDF |
| 002560 | NDDF |
| 003785 | NDDF |
| 387418006 | SNOMEDCT_US |
| 387428002 | SNOMEDCT_US |
| 69519002 | SNOMEDCT_US |
| EDT | PDB_CHEM_ID |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| Edetate Calcium Disodium | Human Prescription Drug Label | 1 | 64980-588 | INJECTION | 200 mg | INTRAMUSCULAR | ANDA | 23 sections |
| YIGANERJING SuifurSoap | HUMAN OTC DRUG LABEL | 3 | 71939-003 | SOAP | 0.07 g | TOPICAL | unapproved drug other | 7 sections |
| MIIN FOOT | HUMAN OTC DRUG LABEL | 4 | 72988-0014 | LIQUID | 0.05 g | TOPICAL | OTC monograph not final | 7 sections |
| Miracle FootCream Lavender | HUMAN OTC DRUG LABEL | 4 | 82145-0005 | CREAM | 0.05 g | TOPICAL | unapproved drug other | 7 sections |
| Miracle FootCream Lemon | HUMAN OTC DRUG LABEL | 4 | 82145-0006 | CREAM | 0.05 g | TOPICAL | unapproved drug other | 7 sections |
| Anubis Barcelona | HUMAN OTC DRUG LABEL | 12 | 83021-495 | CONCENTRATE | 0 g | TOPICAL | OTC monograph final | 9 sections |
| Anubis Barcelona | HUMAN OTC DRUG LABEL | 13 | 83021-839 | CONCENTRATE | 0 g | TOPICAL | OTC monograph final | 9 sections |