| General Information | |
|---|---|
| ZINC ID | ZINC000029045517 |
| Molecular Weight (Da) | 411 |
| SMILES | Cc1ccc(C(=O)NC(C(C)(C)C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C21N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.557 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.289 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0.73525214 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.72 |
| Xlogp3 | 3.86 |
| Wlogp | 3.91 |
| Mlogp | 2.07 |
| Silicos-it log p | 3.11 |
| Consensus log p | 3.33 |
| Esol log s | -4.51 |
| Esol solubility (mg/ml) | 0.0126 |
| Esol solubility (mol/l) | 0.0000306 |
| Esol class | Moderately |
| Ali log s | -5.32 |
| Ali solubility (mg/ml) | 0.00195 |
| Ali solubility (mol/l) | 0.00000476 |
| Ali class | Moderately |
| Silicos-it logsw | -5.28 |
| Silicos-it solubility (mg/ml) | 0.00216 |
| Silicos-it solubility (mol/l) | 0.00000527 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.06 |
| 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 | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.705 |
| Logd | 3.861 |
| Logp | 4.393 |
| F (20%) | 0.05 |
| F (30%) | 0.005 |
| Mdck | 1.53E-05 |
| Ppb | 0.9755 |
| Vdss | 0.894 |
| Fu | 0.061 |
| Cyp1a2-inh | 0.043 |
| Cyp1a2-sub | 0.083 |
| Cyp2c19-inh | 0.692 |
| Cyp2c19-sub | 0.858 |
| Cl | 4.336 |
| T12 | 0.14 |
| H-ht | 0.143 |
| Dili | 0.964 |
| Roa | 0.151 |
| Fdamdd | 0.058 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.023 |
| Bcf | 0.406 |
| Igc50 | 3.349 |
| Lc50 | 4.007 |
| Lc50dm | 4.347 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.043 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.27 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.701 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.737 |
| Sr-p53 | 0.004 |
| Vol | 419.777 |
| Dense | 0.977 |
| Flex | 0.467 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.827 |
| Synth | 2.543 |
| Fsp3 | 0.667 |
| Mce-18 | 46.8 |
| Natural product-likeness | -1.583 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |