Stem definition | Drug id | CAS RN |
---|---|---|
1796 | 24219-97-4 |
Dose | Unit | Route |
---|---|---|
60 | mg | O |
Property | Value | Reference |
---|---|---|
BDDCS (Biopharmaceutical Drug Disposition Classification System) | 1 | Benet LZ, Broccatelli F, Oprea TI |
S (Water solubility) | 3.40 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
EoM (Fraction excreted unchanged in urine) | 5 % | Benet LZ, Broccatelli F, Oprea TI |
MRTD (Maximum Recommended Therapeutic Daily Dose) | 6.48 µM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
BA (Bioavailability) | 22 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
Vd (Volume of distribution) | 13.75 L/kg | Lombardo F, Berellini G, Obach RS |
CL (Clearance) | 21.90 mL/min/kg | Lombardo F, Berellini G, Obach RS |
fu (Fraction unbound in plasma) | 0.05 % | Lombardo F, Berellini G, Obach RS |
t_half (Half-life) | 9.60 hours | Lombardo F, Berellini G, Obach RS |
Date | Agency | Company | Orphan |
---|---|---|---|
Jan. 1, 1976 | 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 |
---|---|---|---|---|---|---|
Toxicity to various agents | 131.76 | 27.90 | 141 | 5250 | 211625 | 46469046 |
Coma | 125.18 | 27.90 | 80 | 5311 | 58269 | 46622402 |
Hyponatraemia | 122.68 | 27.90 | 98 | 5293 | 101234 | 46579437 |
Hepatocellular injury | 104.41 | 27.90 | 56 | 5335 | 29466 | 46651205 |
Somnolence | 98.53 | 27.90 | 105 | 5286 | 156416 | 46524255 |
Cholestasis | 89.48 | 27.90 | 49 | 5342 | 26844 | 46653827 |
Fall | 81.54 | 27.90 | 140 | 5251 | 328957 | 46351714 |
Drug interaction | 74.96 | 27.90 | 104 | 5287 | 202990 | 46477681 |
Bradypnoea | 73.60 | 27.90 | 23 | 5368 | 3016 | 46677655 |
Agranulocytosis | 69.88 | 27.90 | 39 | 5352 | 22146 | 46658525 |
Poisoning deliberate | 68.77 | 27.90 | 28 | 5363 | 7898 | 46672773 |
Bradycardia | 65.32 | 27.90 | 57 | 5334 | 66241 | 46614430 |
Altered state of consciousness | 62.71 | 27.90 | 37 | 5354 | 23311 | 46657360 |
Camptocormia | 61.99 | 27.90 | 12 | 5379 | 207 | 46680464 |
Pleurothotonus | 60.62 | 27.90 | 16 | 5375 | 1149 | 46679522 |
Miosis | 59.41 | 27.90 | 24 | 5367 | 6633 | 46674038 |
Sedation complication | 53.84 | 27.90 | 19 | 5372 | 3626 | 46677045 |
Brain death | 50.57 | 27.90 | 17 | 5374 | 2806 | 46677865 |
Thymus disorder | 50.45 | 27.90 | 10 | 5381 | 196 | 46680475 |
Blood lactic acid | 49.23 | 27.90 | 9 | 5382 | 112 | 46680559 |
Housebound | 49.01 | 27.90 | 10 | 5381 | 228 | 46680443 |
Acute kidney injury | 48.85 | 27.90 | 93 | 5298 | 235762 | 46444909 |
Extrapyramidal disorder | 44.41 | 27.90 | 23 | 5368 | 11245 | 46669426 |
Confusional state | 42.00 | 27.90 | 70 | 5321 | 159822 | 46520849 |
Cutaneous lymphoma | 40.01 | 27.90 | 8 | 5383 | 164 | 46680507 |
Limbic encephalitis | 37.36 | 27.90 | 8 | 5383 | 232 | 46680439 |
Vertigo | 36.35 | 27.90 | 37 | 5354 | 52011 | 46628660 |
Behaviour disorder | 35.88 | 27.90 | 12 | 5379 | 1949 | 46678722 |
Gamma-glutamyltransferase increased | 34.71 | 27.90 | 29 | 5362 | 31711 | 46648960 |
Drug abuse | 33.65 | 27.90 | 39 | 5352 | 63369 | 46617302 |
Drug-device interaction | 33.50 | 27.90 | 6 | 5385 | 66 | 46680605 |
Disorientation | 30.92 | 27.90 | 29 | 5362 | 36889 | 46643782 |
Antipsychotic drug level above therapeutic | 30.87 | 27.90 | 9 | 5382 | 932 | 46679739 |
Disturbance in attention | 30.77 | 27.90 | 27 | 5364 | 31533 | 46649138 |
Suicide attempt | 29.45 | 27.90 | 34 | 5357 | 55002 | 46625669 |
Persecutory delusion | 29.11 | 27.90 | 11 | 5380 | 2544 | 46678127 |
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 |
---|---|---|---|---|---|---|
Cerebral artery thrombosis | 66.90 | 24.95 | 15 | 3676 | 506 | 29948281 |
Poikiloderma | 50.87 | 24.95 | 10 | 3681 | 175 | 29948612 |
Somnolence | 49.19 | 24.95 | 60 | 3631 | 96703 | 29852084 |
Brain scan abnormal | 48.16 | 24.95 | 12 | 3679 | 641 | 29948146 |
Reticulocytosis | 45.63 | 24.95 | 10 | 3681 | 303 | 29948484 |
Initial insomnia | 43.11 | 24.95 | 15 | 3676 | 2574 | 29946213 |
Agranulocytosis | 40.24 | 24.95 | 28 | 3663 | 21914 | 29926873 |
Adenomatous polyposis coli | 39.27 | 24.95 | 8 | 3683 | 169 | 29948618 |
Hepatocellular injury | 36.50 | 24.95 | 28 | 3663 | 25443 | 29923344 |
Coma | 36.38 | 24.95 | 34 | 3657 | 40415 | 29908372 |
Anti-platelet antibody positive | 35.73 | 24.95 | 8 | 3683 | 268 | 29948519 |
Coombs direct test positive | 35.14 | 24.95 | 8 | 3683 | 289 | 29948498 |
Haptoglobin decreased | 34.70 | 24.95 | 9 | 3682 | 565 | 29948222 |
Dry mouth | 34.68 | 24.95 | 26 | 3665 | 22824 | 29925963 |
Blood glucose fluctuation | 34.57 | 24.95 | 14 | 3677 | 3647 | 29945140 |
Meningioma | 34.57 | 24.95 | 11 | 3680 | 1432 | 29947355 |
Respiratory distress | 34.13 | 24.95 | 30 | 3661 | 32942 | 29915845 |
Blood bilirubin unconjugated increased | 33.11 | 24.95 | 9 | 3682 | 677 | 29948110 |
Areflexia | 31.29 | 24.95 | 12 | 3679 | 2707 | 29946080 |
Lichenoid keratosis | 30.55 | 24.95 | 11 | 3680 | 2083 | 29946704 |
Cholestasis | 28.45 | 24.95 | 24 | 3667 | 24926 | 29923861 |
Ischaemic stroke | 28.05 | 24.95 | 20 | 3671 | 16255 | 29932532 |
Confusional state | 26.45 | 24.95 | 54 | 3637 | 134780 | 29814007 |
Nightmare | 25.93 | 24.95 | 17 | 3674 | 12059 | 29936728 |
Poor quality sleep | 25.46 | 24.95 | 14 | 3677 | 7227 | 29941560 |
Skin hypertrophy | 25.01 | 24.95 | 10 | 3681 | 2519 | 29946268 |
Source | Code | Description |
---|---|---|
ATC | N06AX03 | NERVOUS SYSTEM PSYCHOANALEPTICS ANTIDEPRESSANTS Other antidepressants |
MeSH PA | D018663 | Adrenergic Agents |
MeSH PA | D000317 | Adrenergic alpha-Antagonists |
MeSH PA | D018674 | Adrenergic Antagonists |
MeSH PA | D000928 | Antidepressive Agents |
MeSH PA | D018687 | Antidepressive Agents, Second-Generation |
MeSH PA | D002491 | Central Nervous System Agents |
MeSH PA | D018494 | Histamine Agents |
MeSH PA | D006633 | Histamine Antagonists |
MeSH PA | D006634 | Histamine H1 Antagonists |
MeSH PA | D018377 | Neurotransmitter Agents |
MeSH PA | D011619 | Psychotropic Drugs |
MeSH PA | D018490 | Serotonin Agents |
MeSH PA | D012702 | Serotonin Antagonists |
CHEBI has role | CHEBI:35469 | thymoanaleptics |
CHEBI has role | CHEBI:35640 | adrenergic uptake inhibitors |
CHEBI has role | CHEBI:35678 | histamine agonists |
CHEBI has role | CHEBI:35717 | sedatives |
CHEBI has role | CHEBI:37890 | alpha-adrenoceptor antagonists |
CHEBI has role | CHEBI:37955 | h1-receptor blockers |
CHEBI has role | CHEBI:48279 | serotonin antagonists |
CHEBI has role | CHEBI:76779 | prolyl oligopeptidase (ec 3.4.21.26) inhibitor |
Disease | Relation | SNOMED_ID | DOID |
---|---|---|---|
Major depressive disorder | indication | 370143000 |
Dissociation level | Dissociation constant | Type (acidic/basic) |
---|---|---|
pKa1 | 8.2 | Basic |
pKa2 | 1.03 | Basic |
None
None
Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
---|---|---|---|---|---|---|---|---|---|
5-hydroxytryptamine receptor 2B | GPCR | ANTAGONIST | Ki | 8.12 | WOMBAT-PK | IUPHAR | |||
5-hydroxytryptamine receptor 2A | GPCR | ANTAGONIST | Ki | 8.17 | WOMBAT-PK | IUPHAR | |||
5-hydroxytryptamine receptor 2C | GPCR | ANTAGONIST | Ki | 8.52 | WOMBAT-PK | IUPHAR | |||
Alpha-1D adrenergic receptor | GPCR | ANTAGONIST | Ki | 7.50 | IUPHAR | ||||
Alpha-1B adrenergic receptor | GPCR | ANTAGONIST | Ki | 7.40 | IUPHAR | ||||
Histamine H2 receptor | GPCR | Ki | 6.00 | DRUG MATRIX | |||||
Muscarinic acetylcholine receptor M1 | GPCR | Ki | 6.46 | DRUG MATRIX | |||||
Muscarinic acetylcholine receptor M2 | GPCR | Ki | 6.42 | DRUG MATRIX | |||||
Muscarinic acetylcholine receptor M3 | GPCR | Ki | 6.53 | DRUG MATRIX | |||||
Muscarinic acetylcholine receptor M4 | GPCR | Ki | 6.54 | DRUG MATRIX | |||||
Muscarinic acetylcholine receptor M5 | GPCR | Ki | 6.64 | DRUG MATRIX | |||||
5-hydroxytryptamine receptor 3A | Ion channel | Ki | 6.21 | DRUG MATRIX | |||||
D(3) dopamine receptor | GPCR | Ki | 5.55 | CHEMBL | |||||
D(2) dopamine receptor | GPCR | Ki | 5.66 | CHEMBL | |||||
D(4) dopamine receptor | GPCR | IC50 | 5.48 | CHEMBL | |||||
Sodium channel alpha subunits; brain (Types I, II, III) | Ion channel | IC50 | 5.26 | CHEMBL | |||||
Alpha-1A adrenergic receptor | GPCR | IC50 | 6.39 | CHEMBL | |||||
5-hydroxytryptamine receptor 1F | GPCR | Ki | 8.06 | WOMBAT-PK | |||||
Alpha-2C adrenergic receptor | GPCR | Ki | 8.42 | WOMBAT-PK | |||||
5-hydroxytryptamine receptor 1D | GPCR | Ki | 6.99 | WOMBAT-PK | |||||
5-hydroxytryptamine receptor 1B | GPCR | Ki | 7.53 | WOMBAT-PK | |||||
Histamine H4 receptor | GPCR | EC50 | 6.12 | WOMBAT-PK | |||||
Histamine H1 receptor | GPCR | Ki | 9.25 | WOMBAT-PK | |||||
Alpha-2B adrenergic receptor | GPCR | Ki | 7.57 | WOMBAT-PK | |||||
5-hydroxytryptamine receptor 7 | GPCR | Ki | 7.06 | WOMBAT-PK | |||||
5-hydroxytryptamine receptor 6 | GPCR | Ki | 7.17 | WOMBAT-PK | |||||
5-hydroxytryptamine receptor 1A | GPCR | Ki | 6.13 | WOMBAT-PK | |||||
Sodium-dependent noradrenaline transporter | Transporter | Kd | 7.15 | WOMBAT-PK | |||||
Alpha-2A adrenergic receptor | GPCR | Ki | 8.32 | WOMBAT-PK | |||||
D(1A) dopamine receptor | GPCR | Ki | 6 | WOMBAT-PK | |||||
Sodium-dependent dopamine transporter | Transporter | Ki | 5.03 | PDSP | |||||
Sodium-dependent serotonin transporter | Transporter | Ki | 5.40 | PDSP | |||||
Alpha-1B adrenergic receptor | GPCR | Ki | 7.18 | DRUG MATRIX | |||||
5-hydroxytryptamine receptor 7 | GPCR | Ki | 7.20 | CHEMBL | |||||
Sodium-dependent serotonin transporter | Transporter | IC50 | 5.54 | CHEMBL | |||||
Serotonin 2 (5-HT2) receptor | GPCR | Ki | 8.96 | CHEMBL | |||||
Muscarinic acetylcholine receptor M5 | GPCR | IC50 | 5.72 | CHEMBL | |||||
Serotonin 3 receptor (5HT3) | Ion channel | Ki | 6.60 | CHEMBL | |||||
Alpha-1A adrenergic receptor | GPCR | IC50 | 10.15 | CHEMBL | |||||
Adrenergic receptor alpha-2 | GPCR | Ki | 7.21 | CHEMBL | |||||
Serotonin 1 (5-HT1) receptor | GPCR | Ki | 6.24 | CHEMBL | |||||
Alpha-1A adrenergic receptor | GPCR | Ki | 7.37 | CHEMBL | |||||
Cerebral cortex alpha adrenergic receptor | GPCR | IC50 | 8.22 | CHEMBL | |||||
5-hydroxytryptamine receptor 1B | GPCR | Ki | 5.33 | CHEMBL | |||||
D(1A) dopamine receptor | GPCR | Ki | 5.85 | CHEMBL | |||||
Alpha-2A adrenergic receptor | GPCR | Ki | 7.77 | CHEMBL | |||||
D(2) dopamine receptor | GPCR | Ki | 6.08 | CHEMBL | |||||
Serotonin 3 (5-HT3) receptor | Ion channel | Ki | 7.15 | CHEMBL | |||||
Transporter | Transporter | Ki | 7.59 | CHEMBL | |||||
5-hydroxytryptamine receptor 2C | GPCR | Ki | 8.85 | CHEMBL | |||||
G-protein coupled receptor | Unclassified | IC50 | 4.14 | CHEMBL | |||||
D(3) dopamine receptor | GPCR | Ki | 5.82 | CHEMBL | |||||
5-hydroxytryptamine receptor 2A | GPCR | Ki | 8.82 | CHEMBL | |||||
Histamine H1 receptor | GPCR | Ki | 9.07 | CHEMBL | |||||
5-hydroxytryptamine receptor 1B | Unclassified | ANTAGONIST | Ki | 8.30 | IUPHAR | ||||
5-hydroxytryptamine receptor 6 | GPCR | ANTAGONIST | Ki | 7.40 | IUPHAR | ||||
5-hydroxytryptamine receptor 7 | GPCR | ANTAGONIST | Ki | 7 | IUPHAR |
ID | Source |
---|---|
D01358 | KEGG_DRUG |
21535-47-7 | SECONDARY_CAS_RN |
4027429 | VANDF |
C0025912 | UMLSCUI |
CHEBI:51137 | CHEBI |
CHEMBL6437 | ChEMBL_ID |
CHEMBL544428 | ChEMBL_ID |
D008803 | MESH_DESCRIPTOR_UI |
DB06148 | DRUGBANK_ID |
135 | IUPHAR_LIGAND_ID |
2543 | INN_ID |
250PJI13LM | UNII |
4184 | PUBCHEM_CID |
203127 | RXNORM |
18113 | MMSL |
004006 | NDDF |
004007 | NDDF |
387565003 | SNOMEDCT_US |
395795008 | SNOMEDCT_US |
96200003 | SNOMEDCT_US |
None