| General Information | |
|---|---|
| ZINC ID | ZINC000043175774 |
| Molecular Weight (Da) | 310 |
| SMILES | COCCn1c(C)c(C)s/c1=NC(=O)C1C(C)(C)C1(C)C |
| Molecular Formula | C16N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.507 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 21 |
| LogP | 3.293 |
| Activity (Ki) in nM | 0.646 |
| Polar Surface Area (PSA) | 71.83 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.75004327 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.64 |
| Xlogp3 | 3.22 |
| Wlogp | 2.92 |
| Mlogp | 2.14 |
| Silicos-it log p | 5.05 |
| Consensus log p | 3.39 |
| Esol log s | -3.64 |
| Esol solubility (mg/ml) | 0.0712 |
| Esol solubility (mol/l) | 0.000229 |
| Esol class | Soluble |
| Ali log s | -4.4 |
| Ali solubility (mg/ml) | 0.0123 |
| Ali solubility (mol/l) | 0.0000397 |
| Ali class | Moderately |
| Silicos-it logsw | -4.29 |
| Silicos-it solubility (mg/ml) | 0.0159 |
| Silicos-it solubility (mol/l) | 0.0000512 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.404 |
| Logd | 2.9 |
| Logp | 3.15 |
| F (20%) | 0.992 |
| F (30%) | 0.952 |
| Mdck | 1.47E-05 |
| Ppb | 0.9307 |
| Vdss | 0.952 |
| Fu | 0.1115 |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.484 |
| Cyp2c19-inh | 0.693 |
| Cyp2c19-sub | 0.94 |
| Cl | 4.96 |
| T12 | 0.087 |
| H-ht | 0.162 |
| Dili | 0.356 |
| Roa | 0.087 |
| Fdamdd | 0.082 |
| Skinsen | 0.104 |
| Ec | 0.003 |
| Ei | 0.069 |
| Respiratory | 0.861 |
| Bcf | 1.472 |
| Igc50 | 2.538 |
| Lc50 | 3.911 |
| Lc50dm | 4.983 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.254 |
| Nr-er | 0.149 |
| Nr-er-lbd | 0.32 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.142 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.033 |
| Sr-mmp | 0.175 |
| Sr-p53 | 0.003 |
| Vol | 318.353 |
| Dense | 0.974 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.858 |
| Synth | 2.991 |
| Fsp3 | 0.75 |
| Mce-18 | 39.857 |
| Natural product-likeness | -1.227 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |