| General Information | |
|---|---|
| ZINC ID | ZINC000029046434 |
| Molecular Weight (Da) | 381 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)CCO)ccc2n1CC1CCOCC1 |
| Molecular Formula | C19N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.164 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 2.719 |
| Activity (Ki) in nM | 2.512 |
| Polar Surface Area (PSA) | 89.8 |
| 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 | 0.53225648 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.63 |
| Ilogp | 2.65 |
| Xlogp3 | 2.23 |
| Wlogp | 3.61 |
| Mlogp | 1.81 |
| Silicos-it log p | 2.71 |
| Consensus log p | 2.6 |
| Esol log s | -3.46 |
| Esol solubility (mg/ml) | 1.31E-01 |
| Esol solubility (mol/l) | 3.43E-04 |
| Esol class | Soluble |
| Ali log s | -3.75 |
| Ali solubility (mg/ml) | 6.75E-02 |
| Ali solubility (mol/l) | 1.77E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.7 |
| Silicos-it solubility (mg/ml) | 7.64E-03 |
| Silicos-it solubility (mol/l) | 2.01E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.04 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.64 |
| Logd | 1.859 |
| Logp | 1.862 |
| F (20%) | 0.044 |
| F (30%) | 0.006 |
| Mdck | 1.72E-05 |
| Ppb | 0.5085 |
| Vdss | 0.94 |
| Fu | 0.5963 |
| Cyp1a2-inh | 0.055 |
| Cyp1a2-sub | 0.239 |
| Cyp2c19-inh | 0.285 |
| Cyp2c19-sub | 0.641 |
| Cl | 3.955 |
| T12 | 0.148 |
| H-ht | 0.866 |
| Dili | 0.898 |
| Roa | 0.126 |
| Fdamdd | 0.926 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.75 |
| Bcf | 0.638 |
| Igc50 | 2.756 |
| Lc50 | 3.156 |
| Lc50dm | 3.606 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.056 |
| Nr-aromatase | 0.899 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.633 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.456 |
| Sr-p53 | 0.118 |
| Vol | 376.628 |
| Dense | 1.009 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.862 |
| Fsp3 | 2.646 |
| Mce-18 | 0.632 |
| Natural product-likeness | 48.774 |
| Alarm nmr | -1.471 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |