naltrexone
| SMILES | O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O |
| InChIKey | DQCKKXVULJGBQN-XFWGSAIBSA-N |
Chemical properties
| Hydrogen bond acceptors | 5 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 2 |
| Molecular weight (Da) | 341.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| κ | OPRK | Rat | Opioid | A | pKi | 7.9 | 8.5 | 8.97 | ChEMBL |
| κ | OPRK | Mouse | Opioid | A | pKi | 8.84 | 8.84 | 8.84 | ChEMBL |
| κ | OPRK | Mouse | Opioid | A | pKd | 7.74 | 7.74 | 7.74 | ChEMBL |
| μ | OPRM | Mouse | Opioid | A | pKi | 8.31 | 9.27 | 9.58 | ChEMBL |
| μ | OPRM | Mouse | Opioid | A | pKd | 8.76 | 8.76 | 8.76 | ChEMBL |
| δ | OPRD | Mouse | Opioid | A | pKi | 6.84 | 7.24 | 7.91 | ChEMBL |
| δ | OPRD | Mouse | Opioid | A | pKd | 7.41 | 7.41 | 7.41 | ChEMBL |
| κ | OPRK | Guinea pig | Opioid | A | pKi | 7.36 | 8.57 | 9.51 | ChEMBL |
| μ | OPRM | Rat | Opioid | A | pKi | 8.59 | 8.88 | 9.34 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pKi | 6.93 | 7.65 | 8.2 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pKd | 8.8 | 8.8 | 8.8 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pKi | 8.0 | 9.04 | 10.38 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pKi | 8.44 | 9.41 | 10.15 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pKd | 10.3 | 10.3 | 10.3 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pKi | 8.0 | 8.0 | 8.0 | Guide to Pharmacology |
| δ | OPRD | Human | Opioid | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| κ | OPRK | Human | Opioid | A | pKi | 8.4 | 8.9 | 9.4 | Guide to Pharmacology |
| κ | OPRK | Human | Opioid | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
| μ | OPRM | Human | Opioid | A | pKi | 9.15 | 9.42 | 9.7 | Guide to Pharmacology |
| μ | OPRM | Human | Opioid | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| δ | OPRD | Rat | Opioid | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
| δ | OPRD | Mouse | Opioid | A | pKi | 6.8 | 6.8 | 6.8 | Guide to Pharmacology |
| δ | OPRD | Mouse | Opioid | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| μ | OPRM | Rat | Opioid | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| κ | OPRK | Mouse | Opioid | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
| κ | OPRK | Rat | Opioid | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
| κ | OPRK | Guinea pig | Opioid | A | pKi | 8.02 | 8.02 | 8.02 | Drug Central |
| μ | OPRM | Mouse | Opioid | A | pKi | 8.02 | 8.02 | 8.02 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| κ | OPRK | Mouse | Opioid | A | pEC50 | 9.09 | 9.09 | 9.09 | ChEMBL |
| μ | OPRM | Mouse | Opioid | A | pEC50 | 9.8 | 9.8 | 9.8 | ChEMBL |
| μ | OPRM | Mouse | Opioid | A | pIC50 | 7.99 | 8.09 | 8.18 | ChEMBL |
| δ | OPRD | Mouse | Opioid | A | pEC50 | 8.36 | 8.36 | 8.36 | ChEMBL |
| κ | OPRK | Guinea pig | Opioid | A | pIC50 | 7.33 | 8.31 | 9.3 | ChEMBL |
| μ | OPRM | Rat | Opioid | A | pIC50 | 8.17 | 8.46 | 8.82 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pEC50 | 7.68 | 8.14 | 8.36 | ChEMBL |
| δ | OPRD | Human | Opioid | A | pIC50 | 6.6 | 7.63 | 8.26 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pEC50 | 8.48 | 8.77 | 9.09 | ChEMBL |
| κ | OPRK | Human | Opioid | A | pIC50 | 6.7 | 7.37 | 8.73 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pEC50 | 7.8 | 8.82 | 9.42 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pIC50 | 7.77 | 8.28 | 9.23 | ChEMBL |
| κ | OPRK | Mouse | Opioid | A | pIC50 | 9.2 | 9.2 | 9.2 | Guide to Pharmacology |