| General Information | |
|---|---|
| ZINC ID | ZINC000040395804 |
| Molecular Weight (Da) | 398 |
| SMILES | Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C18Cl1N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.072 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.003 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 89.44 |
| 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 | 0.85368442 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.44 |
| Ilogp | 2.56 |
| Xlogp3 | 4.18 |
| Wlogp | 4.45 |
| Mlogp | 2.91 |
| Silicos-it log p | 2.67 |
| Consensus log p | 3.35 |
| Esol log s | -4.86 |
| Esol solubility (mg/ml) | 5.52E-03 |
| Esol solubility (mol/l) | 1.39E-05 |
| Esol class | Moderately |
| Ali log s | -5.77 |
| Ali solubility (mg/ml) | 6.80E-04 |
| Ali solubility (mol/l) | 1.71E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.81 |
| Silicos-it solubility (mg/ml) | 6.12E-04 |
| Silicos-it solubility (mol/l) | 1.54E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.76 |
| 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 | 2 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.847 |
| Logd | 3.088 |
| Logp | 3.386 |
| F (20%) | 0.105 |
| F (30%) | 0.006 |
| Mdck | 2.16E-05 |
| Ppb | 0.9637 |
| Vdss | 1.675 |
| Fu | 0.0532 |
| Cyp1a2-inh | 0.465 |
| Cyp1a2-sub | 0.943 |
| Cyp2c19-inh | 0.958 |
| Cyp2c19-sub | 0.925 |
| Cl | 5.1 |
| T12 | 0.1 |
| H-ht | 0.595 |
| Dili | 0.963 |
| Roa | 0.177 |
| Fdamdd | 0.463 |
| Skinsen | 0.016 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.026 |
| Bcf | 0.461 |
| Igc50 | 2.799 |
| Lc50 | 3.168 |
| Lc50dm | 4.481 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.029 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.189 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.765 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.571 |
| Sr-p53 | 0.004 |
| Vol | 380.034 |
| Dense | 1.045 |
| Flex | 15 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.863 |
| Fsp3 | 3.163 |
| Mce-18 | 0.444 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.075 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |