Ritonavir
An antiretroviral drug used in the treatment of HIV infection. Because of its potent inhibition of CYP3A, it is commonly used at low doses as a pharmacokinetic booster to increase the exposure of other antiviral drugs.
CAS Number: 155213-67-5
Molecular Mass: 720.95 g/mol
Formula: C37H48N6O5S2
Smiles: O=C(OCC=1SC=NC1)NC(CC=2C=CC=CC2)C(O)CC(NC(=O)C(NC(=O)N(C)CC=3N=C(SC3)C(C)C)C(C)C)CC=4C=CC=CC4
Synonymes:
Ritonavir, 2,7,10,12-Tetraazatridecanoic acid, 4-hydroxy-12-methyl-9-(1-methylethyl)-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S,4S,6S,9S)-, 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-, 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S,8S,10S,11S)-, ABT 538, Abbott 84538, Ritonavir, A 84538, Norvir, NSC 693184, RTV, Ritomune, Viriton, Ritovir, Empetus, Novir, MeSH ID: D019438, Ritonavir (p4503A4 inhibitor)
Bioactivity: HIV protease inhibitor; CYP3A inhibitor
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| Acetonitrile | 298.0 | Amorphous | 4.97? | - |
| Cyclohexane | 298.0 | Amorphous | 0.0019 | - |
Thermodynamic parameters of solution
| Solvent | Temperature [K] | Crystal form | ΔHsol [kJ/mol] | ΔSsol [J/mol/K] | ΔGsol [kJ/mol] | Reference |
|---|---|---|---|---|---|---|
| Acetonitrile | 298.0 | Amorphous | - | - | 12.3 | - |
| Cyclohexane | 298.0 | Amorphous | - | - | 31.8 | - |
Phase transitions
| Transition type | Temperature [K] | Crystal form | ΔH [kJ/mol] | ΔS [J/mol/K] | ΔG [kJ/mol] | Reference |
|---|---|---|---|---|---|---|
| Melting | 114.6 | Form III | - | - | - | - |
| Melting | 120.8 | Form I | - | - | - | - |
| Melting | 121.5 | Form II | - | - | - | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 6498.6993 |
| PMI2 | 18352.6735 |
| PMI3 | 19827.1051 |
| NPR1 | 0.3278 |
| NPR2 | 0.9256 |
| RadiusOfGyration | 5.5664 |
| InertialShapeFactor | 0.0001 |
| Eccentricity | 0.9448 |
| Asphericity | 0.3210 |
| SpherocityIndex | 0.4151 |
| PBF | 1.6363 |