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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 2780 | 73-22-3 |
None
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -0.600 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.794 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.347 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 0.891 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 68.230 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 66.870 | % | High | 1 |
| herg | hERG pIC50 | 4.760 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 2.143 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.467 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 82.680 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,DYRK1B,EIF2AK3,ERBB2,GRK2,ITK,MAP2K6,MAP3K21,MAPK10,MAPK7,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PRKDC,SYK,TEK,TGFBR1 | 27 | |||
| kinase-selectivity-class | ACVR2B,AXL,BRAF,EIF2AK3,GRK2 | 5 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 1.459 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 2.317 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 84 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.867 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 80.870 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 0.991 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 82.550 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 81.260 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 826.038 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| None | FDA |
| 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 |
|---|---|---|---|---|---|---|
| Foetal growth restriction | 59.78 | 33.35 | 15 | 990 | 9365 | 90618077 |
| Vascular malformation | 53.91 | 33.35 | 9 | 996 | 743 | 90626699 |
| Paranasal cyst | 53.24 | 33.35 | 9 | 996 | 801 | 90626641 |
| Mastoiditis | 46.73 | 33.35 | 9 | 996 | 1661 | 90625781 |
| Infantile apnoea | 42.68 | 33.35 | 8 | 997 | 1279 | 90626163 |
| Selective eating disorder | 38.95 | 33.35 | 8 | 997 | 2045 | 90625397 |
| Otitis media | 35.47 | 33.35 | 9 | 996 | 5861 | 90621581 |
| 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 |
|---|---|---|---|---|---|---|
| Genital hypoaesthesia | 40.74 | 32.41 | 6 | 433 | 237 | 42620659 |
| Ejaculation failure | 39.93 | 32.41 | 7 | 432 | 834 | 42620062 |
| 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 |
|---|---|---|---|---|---|---|
| Bronchial hyperreactivity | 61.34 | 28.25 | 13 | 1330 | 3531 | 110584425 |
| Vascular malformation | 59.24 | 28.25 | 10 | 1333 | 804 | 110587152 |
| Paranasal cyst | 58.19 | 28.25 | 10 | 1333 | 894 | 110587062 |
| Breast disorder | 54.74 | 28.25 | 11 | 1332 | 2303 | 110585653 |
| Mastoiditis | 47.61 | 28.25 | 10 | 1333 | 2601 | 110585355 |
| Serotonin syndrome | 44.07 | 28.25 | 19 | 1324 | 59134 | 110528822 |
| Genital hypoaesthesia | 40.46 | 28.25 | 6 | 1337 | 209 | 110587747 |
| Otitis media | 37.15 | 28.25 | 10 | 1333 | 7466 | 110580490 |
| Ejaculation failure | 36.92 | 28.25 | 6 | 1337 | 382 | 110587574 |
| Multiple drug therapy | 31.87 | 28.25 | 9 | 1334 | 8005 | 110579951 |
None
| Source | Code | Description |
|---|---|---|
| ATC | N06AX02 | NERVOUS SYSTEM PSYCHOANALEPTICS ANTIDEPRESSANTS Other antidepressants |
| MeSH PA | D000928 | Antidepressive Agents |
| MeSH PA | D011619 | Psychotropic Drugs |
| MeSH PA | D018687 | Antidepressive Agents, Second-Generation |
| CHEBI has role | CHEBI:27027 | micronutrient |
| CHEBI has role | CHEBI:35469 | antidepressant |
| CHEBI has role | CHEBI:50733 | nutraceutical |
| CHEBI has role | CHEBI:75771 | mouse metabolite |
| CHEBI has role | CHEBI:75772 | <em>Saccharomyces cerevisiae </em> metabolite |
| CHEBI has role | CHEBI:76924 | plant metabolite |
| CHEBI has role | CHEBI:76971 | <em>Escherichia coli</em> metabolite |
| CHEBI has role | CHEBI:77746 | human metabolite |
| CHEBI has role | CHEBI:83056 | <em>Daphnia magna</em> metabolite |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Classical phenylketonuria | contraindication | 7573000 | |
| Depressive disorder | contraindication | 35489007 | |
| Systemic lupus erythematosus | contraindication | 55464009 | DOID:9074 |
| Schizophrenia | contraindication | 58214004 | DOID:5419 |
| Autoimmune disease | contraindication | 85828009 | |
| Eosinophilia myalgia syndrome | contraindication | 95416007 | DOID:998 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 2.23 | acidic |
| pKa2 | 13.4 | acidic |
| pKa3 | 9.51 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor | GPCR | ALLOSTERIC MODULATOR | Kd | 4.40 | IUPHAR | ||||
| Myeloperoxidase | Enzyme | IC50 | 5.65 | CHEMBL | |||||
| Probable G-protein coupled receptor 139 | GPCR | AGONIST | IC50 | 4.59 | IUPHAR |
| ID | Source |
|---|---|
| 4029345 | VUID |
| N0000180301 | NUI |
| 4018677 | VANDF |
| 4029345 | VANDF |
| C0041249 | UMLSCUI |
| CHEBI:16828 | CHEBI |
| TRP | PDB_CHEM_ID |
| CHEMBL54976 | ChEMBL_ID |
| DB00150 | DRUGBANK_ID |
| D014364 | MESH_DESCRIPTOR_UI |
| 6305 | PUBCHEM_CID |
| 6173 | INN_ID |
| 8DUH1N11BX | UNII |
| 10898 | RXNORM |
| 12547 | MMSL |
| 237270 | MMSL |
| 48867 | MMSL |
| NOCODE | MMSL |
| d04732 | MMSL |
| 001438 | NDDF |
| 108952000 | SNOMEDCT_US |
| 54821000 | SNOMEDCT_US |
| 717 | IUPHAR_LIGAND_ID |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| TrophAmine | HUMAN PRESCRIPTION DRUG LABEL | 20 | 0264-1933 | SOLUTION | 0.20 g | INTRAVENOUS | NDA | 23 sections |
| Plenamine | HUMAN PRESCRIPTION DRUG LABEL | 17 | 0264-4500 | SOLUTION | 250 mg | INTRAVENOUS | ANDA | 20 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-0180 | INJECTION | 144 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-0184 | INJECTION | 144 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-0188 | INJECTION | 144 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-0194 | INJECTION | 144 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-0198 | INJECTION | 108 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX E | HUMAN PRESCRIPTION DRUG LABEL | 20 | 0338-0202 | INJECTION | 144 mg | INTRAVENOUS | NDA | 20 sections |
| CLINIMIX E | HUMAN PRESCRIPTION DRUG LABEL | 20 | 0338-0206 | INJECTION | 144 mg | INTRAVENOUS | NDA | 20 sections |
| CLINIMIX E | HUMAN PRESCRIPTION DRUG LABEL | 20 | 0338-0210 | INJECTION | 144 mg | INTRAVENOUS | NDA | 20 sections |
| CLINIMIX E | HUMAN PRESCRIPTION DRUG LABEL | 20 | 0338-0214 | INJECTION | 144 mg | INTRAVENOUS | NDA | 20 sections |
| ProSol | HUMAN PRESCRIPTION DRUG LABEL | 17 | 0338-0499 | INJECTION, SOLUTION | 320 mg | INTRAVENOUS | NDA | 21 sections |
| Clinisol | HUMAN PRESCRIPTION DRUG LABEL | 17 | 0338-0502 | INJECTION, SOLUTION | 250 mg | INTRAVENOUS | ANDA | 18 sections |
| Travasol | HUMAN PRESCRIPTION DRUG LABEL | 15 | 0338-0644 | INJECTION | 180 mg | INTRAVENOUS | NDA | 20 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-1089 | INJECTION | 77 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-1091 | INJECTION | 77 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-1099 | INJECTION | 90 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-1101 | INJECTION | 90 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX E | HUMAN PRESCRIPTION DRUG LABEL | 21 | 0338-1113 | INJECTION | 77 mg | INTRAVENOUS | NDA | 20 sections |
| CLINIMIX E | HUMAN PRESCRIPTION DRUG LABEL | 21 | 0338-1115 | INJECTION | 77 mg | INTRAVENOUS | NDA | 20 sections |
| CLINIMIX E | HUMAN PRESCRIPTION DRUG LABEL | 21 | 0338-1123 | INJECTION | 90 mg | INTRAVENOUS | NDA | 20 sections |
| CLINIMIX E | HUMAN PRESCRIPTION DRUG LABEL | 21 | 0338-1125 | INJECTION | 90 mg | INTRAVENOUS | NDA | 20 sections |
| Premasol - sulfite-free (Amino Acid) | HUMAN PRESCRIPTION DRUG LABEL | 19 | 0338-1130 | INJECTION, SOLUTION | 0.20 g | INTRAVENOUS | ANDA | 15 sections |
| Premasol - sulfite-free (Amino Acid) | HUMAN PRESCRIPTION DRUG LABEL | 19 | 0338-1131 | INJECTION, SOLUTION | 0.12 g | INTRAVENOUS | ANDA | 15 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-1133 | INJECTION | 77 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-1134 | INJECTION | 77 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-1137 | INJECTION | 90 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX | HUMAN PRESCRIPTION DRUG LABEL | 16 | 0338-1138 | INJECTION | 90 mg | INTRAVENOUS | NDA | 21 sections |
| CLINIMIX E | HUMAN PRESCRIPTION DRUG LABEL | 21 | 0338-1142 | INJECTION | 50 mg | INTRAVENOUS | NDA | 20 sections |
| CLINIMIX E | HUMAN PRESCRIPTION DRUG LABEL | 21 | 0338-1144 | INJECTION | 77 mg | INTRAVENOUS | NDA | 20 sections |