| General Information | |
|---|---|
| ZINC ID | ZINC000045260345 |
| Molecular Weight (Da) | 305 |
| SMILES | CCC(C)(C)C(=O)Nc1ccc(C)c(CN2CCOCC2)n1 |
| Molecular Formula | C17N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.887 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 2.807 |
| Activity (Ki) in nM | 1819.701 |
| Polar Surface Area (PSA) | 54.46 |
| 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 | 0.58722066 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 2.95 |
| Xlogp3 | 1.98 |
| Wlogp | 1.87 |
| Mlogp | 1.46 |
| Silicos-it log p | 2.97 |
| Consensus log p | 2.25 |
| Esol log s | -2.79 |
| Esol solubility (mg/ml) | 4.99E-01 |
| Esol solubility (mol/l) | 1.63E-03 |
| Esol class | Soluble |
| Ali log s | -2.75 |
| Ali solubility (mg/ml) | 5.44E-01 |
| Ali solubility (mol/l) | 1.78E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.61 |
| Silicos-it solubility (mg/ml) | 7.58E-03 |
| Silicos-it solubility (mol/l) | 2.48E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.76 |
| 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 | 0 |
| Synthetic accessibility | 2.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.157 |
| Logd | 3.087 |
| Logp | 2.431 |
| F (20%) | 0.289 |
| F (30%) | 0.004 |
| Mdck | 1.55E-05 |
| Ppb | 0.5372 |
| Vdss | 1.254 |
| Fu | 0.5519 |
| Cyp1a2-inh | 0.102 |
| Cyp1a2-sub | 0.508 |
| Cyp2c19-inh | 0.784 |
| Cyp2c19-sub | 0.775 |
| Cl | 7.591 |
| T12 | 0.706 |
| H-ht | 0.379 |
| Dili | 0.07 |
| Roa | 0.965 |
| Fdamdd | 0.079 |
| Skinsen | 0.275 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.975 |
| Bcf | 0.195 |
| Igc50 | 1.86 |
| Lc50 | 2.599 |
| Lc50dm | 3.932 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.072 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.206 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.133 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.022 |
| Sr-p53 | 0.006 |
| Vol | 325.5 |
| Dense | 0.938 |
| Flex | 14 |
| Nstereo | 0.357 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.926 |
| Fsp3 | 3.185 |
| Mce-18 | 0.647 |
| Natural product-likeness | 32 |
| Alarm nmr | -1.057 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |