| General Information | |
|---|---|
| ZINC ID | ZINC000253672982 |
| Molecular Weight (Da) | 383 |
| SMILES | CC(C)[C@@H]1CC[C@@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1 |
| Molecular Formula | C24N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.319 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.754 |
| Activity (Ki) in nM | 190.546 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.82998269 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.21 |
| Xlogp3 | 4.41 |
| Wlogp | 4.24 |
| Mlogp | 2.87 |
| Silicos-it log p | 4.4 |
| Consensus log p | 4.02 |
| Esol log s | -4.83 |
| Esol solubility (mg/ml) | 5.63E-03 |
| Esol solubility (mol/l) | 1.47E-05 |
| Esol class | Moderately |
| Ali log s | -4.85 |
| Ali solubility (mg/ml) | 5.39E-03 |
| Ali solubility (mol/l) | 1.41E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.37 |
| Silicos-it solubility (mg/ml) | 1.64E-03 |
| Silicos-it solubility (mol/l) | 4.30E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| 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 | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.6 |
| Logd | 4.347 |
| Logp | 4.991 |
| F (20%) | 0.005 |
| F (30%) | 0.007 |
| Mdck | 2.11E-05 |
| Ppb | 0.9426 |
| Vdss | 2.307 |
| Fu | 0.0173 |
| Cyp1a2-inh | 0.111 |
| Cyp1a2-sub | 0.539 |
| Cyp2c19-inh | 0.677 |
| Cyp2c19-sub | 0.856 |
| Cl | 6.961 |
| T12 | 0.017 |
| H-ht | 0.59 |
| Dili | 0.397 |
| Roa | 0.732 |
| Fdamdd | 0.034 |
| Skinsen | 0.342 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.465 |
| Bcf | 1.34 |
| Igc50 | 3.836 |
| Lc50 | 4.334 |
| Lc50dm | 4.196 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.055 |
| Nr-aromatase | 0.099 |
| Nr-er | 0.174 |
| Nr-er-lbd | 0.071 |
| Nr-ppar-gamma | 0.001 |
| Sr-are | 0.543 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.566 |
| Sr-mmp | 0.026 |
| Sr-p53 | 0.028 |
| Vol | 415.826 |
| Dense | 0.919 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.684 |
| Fsp3 | 2.41 |
| Mce-18 | 0.625 |
| Natural product-likeness | 52.769 |
| Alarm nmr | -1.081 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |