| General Information | |
|---|---|
| ZINC ID | ZINC000059049544 |
| Molecular Weight (Da) | 424 |
| SMILES | CN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1 |
| Molecular Formula | C25N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.821 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 2.773 |
| Activity (Ki) in nM | 26.303 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.585 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.63 |
| Xlogp3 | 2.9 |
| Wlogp | 3 |
| Mlogp | 2.44 |
| Silicos-it log p | 3.49 |
| Consensus log p | 3.09 |
| Esol log s | -4.05 |
| Esol solubility (mg/ml) | 0.0381 |
| Esol solubility (mol/l) | 0.00009 |
| Esol class | Moderately |
| Ali log s | -3.9 |
| Ali solubility (mg/ml) | 0.0539 |
| Ali solubility (mol/l) | 0.000127 |
| Ali class | Soluble |
| Silicos-it logsw | -5.2 |
| Silicos-it solubility (mg/ml) | 0.00268 |
| Silicos-it solubility (mol/l) | 0.00000632 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.82 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.79 |
| Logd | 2.684 |
| Logp | 2.553 |
| F (20%) | 0.559 |
| F (30%) | 0.992 |
| Mdck | 1.37E-05 |
| Ppb | 0.5037 |
| Vdss | 1.824 |
| Fu | 0.2321 |
| Cyp1a2-inh | 0.101 |
| Cyp1a2-sub | 0.668 |
| Cyp2c19-inh | 0.755 |
| Cyp2c19-sub | 0.579 |
| Cl | 5.604 |
| T12 | 0.358 |
| H-ht | 0.709 |
| Dili | 0.182 |
| Roa | 0.965 |
| Fdamdd | 0.905 |
| Skinsen | 0.289 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.031 |
| Bcf | 0.273 |
| Igc50 | 2.077 |
| Lc50 | 2.671 |
| Lc50dm | 5.034 |
| Nr-ar | 0.211 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.33 |
| Nr-aromatase | 0.139 |
| Nr-er | 0.701 |
| Nr-er-lbd | 0.105 |
| Nr-ppar-gamma | 0.083 |
| Sr-are | 0.247 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.034 |
| Sr-mmp | 0.195 |
| Sr-p53 | 0.043 |
| Vol | 441.716 |
| Dense | 0.958 |
| Flex | 0.269 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.804 |
| Synth | 3.177 |
| Fsp3 | 0.6 |
| Mce-18 | 97.2 |
| Natural product-likeness | -0.974 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |