| General Information | |
|---|---|
| ZINC ID | ZINC000043080725 |
| Molecular Weight (Da) | 393 |
| SMILES | Cc1noc(C)c1S(=O)(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C19N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.256 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 2.338 |
| Activity (Ki) in nM | 5.129 |
| Polar Surface Area (PSA) | 89.61 |
| 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 | 0.55073201 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.47 |
| Xlogp3 | 2.4 |
| Wlogp | 3.43 |
| Mlogp | 1.28 |
| Silicos-it log p | 2.6 |
| Consensus log p | 2.64 |
| Esol log s | -3.73 |
| Esol solubility (mg/ml) | 0.0731 |
| Esol solubility (mol/l) | 0.000186 |
| Esol class | Soluble |
| Ali log s | -3.92 |
| Ali solubility (mg/ml) | 0.0468 |
| Ali solubility (mol/l) | 0.000119 |
| Ali class | Soluble |
| Silicos-it logsw | -4.78 |
| Silicos-it solubility (mg/ml) | 0.00656 |
| Silicos-it solubility (mol/l) | 0.0000167 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.99 |
| 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 | 1 |
| Synthetic accessibility | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.222 |
| Logd | 2.92 |
| Logp | 2.682 |
| F (20%) | 0.06 |
| F (30%) | 0.729 |
| Mdck | 2.43E-05 |
| Ppb | 0.9808 |
| Vdss | 1.069 |
| Fu | 0.0289 |
| Cyp1a2-inh | 0.102 |
| Cyp1a2-sub | 0.834 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.824 |
| Cl | 5.316 |
| T12 | 0.174 |
| H-ht | 0.97 |
| Dili | 0.975 |
| Roa | 0.382 |
| Fdamdd | 0.936 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.96 |
| Bcf | 1.695 |
| Igc50 | 3.904 |
| Lc50 | 5.516 |
| Lc50dm | 4.262 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.109 |
| Nr-aromatase | 0.835 |
| Nr-er | 0.068 |
| Nr-er-lbd | 0.093 |
| Nr-ppar-gamma | 0.238 |
| Sr-are | 0.659 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.051 |
| Sr-p53 | 0.006 |
| Vol | 381.275 |
| Dense | 1.029 |
| Flex | 0.25 |
| 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 | 0.799 |
| Synth | 2.961 |
| Fsp3 | 0.684 |
| Mce-18 | 64.125 |
| Natural product-likeness | -1.809 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |