Basic Information
| Drug ID | DDPD05990 |
|
| Drug Name | Obeticholic acid | |
| Molecular Weight | 420.6252 | |
| Molecular Formula | C26H44O4 | |
| CAS Number | 459789-99-2 | |
| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O | |
| External Links | ||
| DRUGBANK | DB05990 | |
| PubChem Compound | 447715 | |
| PDR | 3919 | |
Experimental Physicochemical Property
| Property Name | Property Value | Unit | Raw Value | Raw Unit | Reference |
|---|---|---|---|---|---|
| Log P | 5.11 | - | 5.11 | - | https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL566315/ |
| Boiling Point | 562.9 | ℃ | 562.9±25 | ℃ | https://www.chemicalbook.com/ChemicalProductProperty_EN_CB92484652.htm |
| Melting Point | 109.0 | ℃ | 108-110 | ℃ | https://www.chemicalbook.com/ChemicalProductProperty_EN_CB92484652.htm |
| pKa | 4.76 | - | 4.76±0.10 | - | https://www.chemicalbook.com/ChemicalProductProperty_EN_CB92484652.htm |
Pharmacokinetic/ Toxicokinetic Property
| Property Name | Property Value | Unit | Raw Value | Raw Unit | Annotation | Reference |
|---|---|---|---|---|---|---|
| AUC | 402.4 | ng.h/ml | 236.6-568.1 | ng.h/ml | PO, oral; | DRUGBANK |
| C Max | 41.3 | ng/ml | 28.8-53.7 | ng/ml | PO, oral; | DRUGBANK |
| T Max | 1.5 | h | 1.5 | h | PO, oral; | DRUGBANK | T Max | 10.0 | h | 10 | h | PO, oral; Derivative; | DRUGBANK | T Max | 4.5 | h | 4.5 | h | PO, oral; different study; | DRUGBANK | T Max | 4.5 | h | 4.5 | h | PO, oral; different study; | DRUGBANK |
| Volume of Distribution | 618.0 | L | 618.0 | L | DRUGBANK | |
| Half-life | 24.0 | h | 24 | h | elimination half-life; | DRUGBANK |
| Eliminate Route | 87.0 | % | ~87 | % | Faeces excretion; PO, oral; | DRUGBANK | Eliminate Route | 3.0 | % | <3 | % | Urinary excretion; PO, oral; | DRUGBANK |
| Protein Binding | 99.0 | % | >99 | % | plasma proteins; | DRUGBANK |
Maximum Dosage
| Property Name | Property Value | Unit | Raw Value | Raw Unit | Annotation | Frequency | Brand Name | Component | Reference |
|---|---|---|---|---|---|---|---|---|---|
| Max dose for adults | 10.0 | mg/day | 10 | mg/day | PO, oral | qd | Ocaliva | obeticholic acid | PDR |
| Max dose for geriatric | 10.0 | mg/day | 10 | mg/day | PO, oral | qd | Ocaliva | obeticholic acid | PDR |
Drug Property Radar Chart
Note: Center: Q1-1.5*IQR, Edge: Q3+1.5*IQR; Q1: Quantile 1, Q3: Quantile 3, IQR: Q3-Q1