| General Information | |
|---|---|
| ZINC ID | ZINC000141825382 |
| Molecular Weight (Da) | 339 |
| SMILES | CN(C1CCOCC1)C(C)(C)C(=O)Nc1cc(C(C)(C)CO)no1 |
| Molecular Formula | C17N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.79 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 1.145 |
| Activity (Ki) in nM | 56.234 |
| Polar Surface Area (PSA) | 87.83 |
| 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 | 0.53077578 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.76 |
| Ilogp | 2.63 |
| Xlogp3 | 1.43 |
| Wlogp | 1.58 |
| Mlogp | 0.7 |
| Silicos-it log p | 1.58 |
| Consensus log p | 1.59 |
| Esol log s | -2.54 |
| Esol solubility (mg/ml) | 9.85E-01 |
| Esol solubility (mol/l) | 2.90E-03 |
| Esol class | Soluble |
| Ali log s | -2.88 |
| Ali solubility (mg/ml) | 4.48E-01 |
| Ali solubility (mol/l) | 1.32E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.3 |
| Silicos-it solubility (mg/ml) | 1.69E-01 |
| Silicos-it solubility (mol/l) | 4.97E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.36 |
| 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 | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -0.505 |
| Logd | 1.137 |
| Logp | 1.034 |
| F (20%) | 0.006 |
| F (30%) | 0.005 |
| Mdck | 6.86E-06 |
| Ppb | 0.2318 |
| Vdss | 1.167 |
| Fu | 0.79 |
| Cyp1a2-inh | 0.018 |
| Cyp1a2-sub | 0.13 |
| Cyp2c19-inh | 0.081 |
| Cyp2c19-sub | 0.928 |
| Cl | 6.935 |
| T12 | 0.604 |
| H-ht | 0.604 |
| Dili | 0.049 |
| Roa | 0.081 |
| Fdamdd | 0.699 |
| Skinsen | 0.573 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.856 |
| Bcf | 0.329 |
| Igc50 | 1.797 |
| Lc50 | 2.649 |
| Lc50dm | 3.758 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.009 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.401 |
| Nr-er-lbd | 0.048 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.493 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.025 |
| Sr-p53 | 0.005 |
| Vol | 345.717 |
| Dense | 0.981 |
| Flex | 13 |
| Nstereo | 0.462 |
| 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 | 0.841 |
| Fsp3 | 3.867 |
| Mce-18 | 0.765 |
| Natural product-likeness | 39.667 |
| Alarm nmr | -0.387 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |