| General Information | |
|---|---|
| ZINC ID | ZINC000040836347 |
| Molecular Weight (Da) | 365 |
| SMILES | Cc1ccc(-c2noc(C(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C17N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.457 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 2.227 |
| Activity (Ki) in nM | 75.858 |
| Polar Surface Area (PSA) | 93.91 |
| 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 | 0.76448172 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.38 |
| Xlogp3 | 2.65 |
| Wlogp | 3.06 |
| Mlogp | 1.45 |
| Silicos-it log p | 2.34 |
| Consensus log p | 2.58 |
| Esol log s | -3.84 |
| Esol solubility (mg/ml) | 0.0532 |
| Esol solubility (mol/l) | 0.000146 |
| Esol class | Soluble |
| Ali log s | -4.27 |
| Ali solubility (mg/ml) | 0.0195 |
| Ali solubility (mol/l) | 0.0000533 |
| Ali class | Moderately |
| Silicos-it logsw | -5.04 |
| Silicos-it solubility (mg/ml) | 0.00332 |
| Silicos-it solubility (mol/l) | 0.00000908 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.65 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.056 |
| Logd | 3.159 |
| Logp | 3.434 |
| F (20%) | 0.033 |
| F (30%) | 0.004 |
| Mdck | 3.00E-05 |
| Ppb | 0.9819 |
| Vdss | 0.538 |
| Fu | 0.0142 |
| Cyp1a2-inh | 0.659 |
| Cyp1a2-sub | 0.436 |
| Cyp2c19-inh | 0.768 |
| Cyp2c19-sub | 0.202 |
| Cl | 7.289 |
| T12 | 0.142 |
| H-ht | 0.935 |
| Dili | 0.994 |
| Roa | 0.055 |
| Fdamdd | 0.283 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.913 |
| Bcf | 1.031 |
| Igc50 | 2.806 |
| Lc50 | 3.219 |
| Lc50dm | 3.851 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.055 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.603 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.79 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.333 |
| Sr-p53 | 0.012 |
| Vol | 350.397 |
| Dense | 1.042 |
| Flex | 0.211 |
| 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 | 0.83 |
| Synth | 2.389 |
| Fsp3 | 0.529 |
| Mce-18 | 48.462 |
| Natural product-likeness | -2.332 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |