| General Information | |
|---|---|
| ZINC ID | ZINC000253681827 |
| Molecular Weight (Da) | 369 |
| SMILES | CC[C@@H]1CC[C@@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1 |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.771 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.503 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 34.47 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | + |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | + |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.75288212 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.06 |
| Xlogp3 | 4.16 |
| Wlogp | 3.99 |
| Mlogp | 2.66 |
| Silicos-it log p | 4.18 |
| Consensus log p | 3.81 |
| Esol log s | -4.6 |
| Esol solubility (mg/ml) | 0.00934 |
| Esol solubility (mol/l) | 0.0000253 |
| Esol class | Moderately |
| Ali log s | -4.59 |
| Ali solubility (mg/ml) | 0.00943 |
| Ali solubility (mol/l) | 0.0000256 |
| Ali class | Moderately |
| Silicos-it logsw | -5.35 |
| Silicos-it solubility (mg/ml) | 0.00166 |
| Silicos-it solubility (mol/l) | 0.0000045 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.59 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.344 |
| Logd | 4.218 |
| Logp | 4.844 |
| F (20%) | 0.012 |
| F (30%) | 0.012 |
| Mdck | 2.17E-05 |
| Ppb | 0.9248 |
| Vdss | 2.46 |
| Fu | 0.0277 |
| Cyp1a2-inh | 0.197 |
| Cyp1a2-sub | 0.806 |
| Cyp2c19-inh | 0.71 |
| Cyp2c19-sub | 0.722 |
| Cl | 6.571 |
| T12 | 0.022 |
| H-ht | 0.652 |
| Dili | 0.258 |
| Roa | 0.771 |
| Fdamdd | 0.091 |
| Skinsen | 0.485 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.556 |
| Bcf | 1.297 |
| Igc50 | 3.812 |
| Lc50 | 4.326 |
| Lc50dm | 4.529 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.084 |
| Nr-aromatase | 0.139 |
| Nr-er | 0.199 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.536 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.575 |
| Sr-mmp | 0.03 |
| Sr-p53 | 0.028 |
| Vol | 398.53 |
| Dense | 0.924 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.71 |
| Synth | 2.345 |
| Fsp3 | 0.609 |
| Mce-18 | 50.811 |
| Natural product-likeness | -1.239 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |