| General Information | |
|---|---|
| ZINC ID | ZINC000045348823 |
| Molecular Weight (Da) | 356 |
| SMILES | Cc1cc(NC(=O)C(C)(C)O)cc(S(=O)(=O)N2CCOCC2)c1C |
| Molecular Formula | C16N2O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.157 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 0.851 |
| Activity (Ki) in nM | 2089.296 |
| Polar Surface Area (PSA) | 104.32 |
| 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 | 0.84415894 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.52 |
| Xlogp3 | 0.54 |
| Wlogp | 1.54 |
| Mlogp | 0.11 |
| Silicos-it log p | 1.15 |
| Consensus log p | 1.17 |
| Esol log s | -2.25 |
| Esol solubility (mg/ml) | 2.03E+00 |
| Esol solubility (mol/l) | 5.69E-03 |
| Esol class | Soluble |
| Ali log s | -2.3 |
| Ali solubility (mg/ml) | 1.78E+00 |
| Ali solubility (mol/l) | 4.99E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.49 |
| Silicos-it solubility (mg/ml) | 1.16E-01 |
| Silicos-it solubility (mol/l) | 3.25E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.09 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.233 |
| Logd | 1.786 |
| Logp | 1.746 |
| F (20%) | 0.261 |
| F (30%) | 0.004 |
| Mdck | 1.83E-05 |
| Ppb | 0.9359 |
| Vdss | 0.782 |
| Fu | 0.1329 |
| Cyp1a2-inh | 0.071 |
| Cyp1a2-sub | 0.15 |
| Cyp2c19-inh | 0.15 |
| Cyp2c19-sub | 0.859 |
| Cl | 6.221 |
| T12 | 0.442 |
| H-ht | 0.436 |
| Dili | 0.978 |
| Roa | 0.01 |
| Fdamdd | 0.163 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.012 |
| Bcf | 0.142 |
| Igc50 | 1.911 |
| Lc50 | 1.609 |
| Lc50dm | 3.346 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.209 |
| Nr-aromatase | 0.33 |
| Nr-er | 0.177 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.532 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.3 |
| Sr-p53 | 0.008 |
| Vol | 342.087 |
| Dense | 1.041 |
| Flex | 15 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.84 |
| Fsp3 | 2.401 |
| Mce-18 | 0.562 |
| Natural product-likeness | 41.76 |
| Alarm nmr | -1.632 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |