| Compound Information | SONAR Target prediction |
| Name: | Nalbuphine hydrochloride |
| Unique Identifier: | LOPAC 00458 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C21ClH28NO4 |
| Molecular Weight: | 365.682 g/mol |
| X log p: | 3.008 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 12.47 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 5 |
| Rotatable Bond Count: | 2 |
| Canonical Smiles: | Cl.OC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CCC1)c45 |
| Class: | Opioid |
| Action: | Antagonist |
| Generic_name: | Nalbuphine |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA450581 |
| Kegg_compound_id: | C07251 |
| Drugbank_id: | APRD01132 |
| Melting_point: | 230 oC as HCl salt |
| H2o_solubility: | 35.5 mg/mL at 25°C as HCl salt |
| Logp: | 1.939 |
| Isoelectric_point: | 8.71 and 9.96 |
| Cas_registry_number: | 20594-83-6 |
| Drug_category: | Analgesics, Opioid; Narcotic Antagonists; Narcotics; ATC:N02AF02 |
| Indication: | For the relief of moderate to severe pain. |
| Pharmacology: | Nalbuphine is a synthetic opioid agonist-antagonist analgesic of the phenanthrene series. Nalbuphine-s analgesic potency is essentially equivalent to that of morphine on a milligram basis. The opioid antagonist activity of nalbuphine is one-fourth as potent as nalorphine and 10 times that of pentazocine. Nalbuphine by itself has potent opioid antagonist activity at doses equal to or lower than its analgesic dose. When administered following or concurrent with mu agonist opioid analgesics (e.g., morphine, oxymorphone, fentanyl), nalbuphine may partially reverse or block opioid-induced respiratory depression from the mu agonist analgesic. Nalbuphine may precipitate withdrawal in patients dependent on opioid drugs. Nalbuphine should be used with caution in patients who have been receiving mu opioid analgesics on a regular basis. |
| Mechanism_of_action: | Receptor studies show that nalbuphine exerts its action via binding to mu, kappa, and delta receptors, but not to sigma receptors. Nalbuphine is primarily a kappa agonist/partial mu antagonist analgesic. |
| Organisms_affected: | Humans and other mammals |
| Found: 24 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [24] |
| Species: | 4932 |
| Condition: | BY4741 |
| Replicates: | 8 |
| Raw OD Value: r im | 0.7795±0.076246 |
| Normalized OD Score: sc h | 1.0163±0.0316005 |
| Z-Score: | 0.5864±1.01976 |
| p-Value: | 0.559894 |
| Z-Factor: | -4.36393 |
| Fitness Defect: | 0.58 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 14 | 1 2 3 Next >> |
| 4419 |
| 627484 |
| 631219 |
| 3084340 |
| 4474937 |
| 5311304 |
| internal high similarity DBLink | Rows returned: 1 |
| SPE01501115 | 1.0000 |
| active | Cluster 991 | Additional Members: 12 | Rows returned: 2 |
| Prest344 | 0.4125 |
| Prest879 | 0.188405797101449 |
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