| Compound Information | SONAR Target prediction |
| Name: | Prednisone |
| Unique Identifier: | Prest405 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C21H26O5 |
| Molecular Weight: | 335.246 g/mol |
| X log p: | 3.645 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 51.21 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 5 |
| Rotatable Bond Count: | 2 |
| Canonical Smiles: | CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO |
| Generic_name: | Prednisone |
| Chemical_iupac_name: | 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,10,12,13,14,15,16,17-decahydro- 6H-cyclopenta[a]phenanthrene-3,11-dione |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA451100 |
| Kegg_compound_id: | C07370 |
| Drugbank_id: | APRD00340 |
| Melting_point: | 233 - 235 oC |
| H2o_solubility: | 312 mg/L |
| Logp: | 1.471 |
| Cas_registry_number: | 03/02/1953 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C53032&Index=0&Type=Mass&Large=on |
| Drug_category: | Antineoplastic Agents; Glucocorticoids; Anti-inflammatory Agents; Adrenergic Agents; ATC:A07EA03; ATC:H02AB07; ATC:H02AB15 |
| Indication: | Systemic use: for the treatment of drug-induced allergic reactions, perennial or seasonal allergic rhinitis, serum sickness, giant cell arteritis acute rheumatic or nonrheumatic carditis, systemic dermatomyositis, systemic lupus erythematosus, atopic dermatitis, contact dermatitis, exfoliative dermatitis, bullous dermatitis herpetiformis, severe seborrheic dermatitis, severe (Stevens-Johnson syndrome) erythema multiforme, mycosis fungoides, pemphigus, severe psoriasis, acute adrenocortical insufficiency, Addison-s disease, secondary adrenocortical insufficiency, congenital adrenal hyperplasia, hypercalcemia associated with neoplasms, nonsuppurative thyroiditis, ulceratice colitis, Crohn-s disease, acquired hemolytic anemia, congenital hypoplastic anemia, erythroblastopenia, adult secondary thrombocytopenia, adult idiopathic thrombocytopenia purpura, acute or subacute bursitis, epicondylitis, acute nonspecific tenosynovitis, acute or chronic lymphocytic leukemia, Hodgkin-s or non-Hodgkin-s lynphomas, Waldenstrom-s macroglobulinemia, primary brain tumors (adjunct), nephrotic syndrome, tuberculous meningitis, multiple sclerosis, myasthenia gravis. cerebral edema, chorioretinitis, diffuse posterior choroiditis, aleergic conjunctivitis, Herpes zoster ophthalmicus, anterior segment inflammation, iridocyclitis, iritis, keratitis, optoc neuritis, sympathetic ophthalmia, corneal marginal allergic ulcers, symptomatic sarcoidosis, Loeffler-s syndrome not manageable by other means, berylliosis, fulminating or disseminated pulmonary tuberculosis when used concurrently with appropriate antituberculous chemotherapy and aspiration pneumonitis. |
| Pharmacology: | Prednisone, the most commonly-prescribed corticosteroid, is used to treat allograft rejection, asthma, systemic lupus erythematosus, and many other inflammatory states. Prednisone has very little mineralocorticoid activity. |
| Mechanism_of_action: | Prednisone is a glucocorticoid agonist. It is first metabolized in the liver to its active form, prednisolone. Prednisolone crosses cell membranes and binds with high affinity to specific cytoplasmic receptors. The result includes inhibition of leukocyte infiltration at the site of inflammation, interference in the function of mediators of inflammatory response, suppression of humoral immune responses, and reduction in edema or scar tissue. The antiinflammatory actions of corticosteroids are thought to involve phospholipase A2 inhibitory proteins, lipocortins, which control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes. |
| Organisms_affected: | Humans and other mammals |
| Found: 3 nonactive as graph: single | with analogs | 1 2 3 Next >> |
| Species: | 9606 |
| Condition: | TMPPre001 |
| Replicates: | 2 |
| Raw OD Value: r im | 2043.0000±0 |
| Normalized OD Score: sc h | 0.9806±0 |
| Z-Score: | -0.4370±0 |
| p-Value: | 0.662104 |
| Z-Factor: | -9.85122 |
| Fitness Defect: | 0.4123 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 17 | 1 2 3 Next >> |
| 4063 | 17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren e-3,11-dione |
| 4900 | 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3, 11-dione |
| 5865 | (8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocycl openta[a]phenanthrene-3,11-dione |
| 14724 | (17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phena nthrene-3,11-dione |
| 124653 | (6S,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,12,14,15,16-octahyd rocyclopenta[a]phenanthrene-3,11-dione |
| 637260 | (8R,9R,10R,13R,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocycl openta[a]phenanthrene-3,11-dione |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 17014 | Additional Members: 17 | Rows returned: 2 |
| Prest1079 | 0.577319587628866 |
| Prest840 | 0.425287356321839 |
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