| General Information | |
|---|---|
| ZINC ID | ZINC000040898730 |
| Molecular Weight (Da) | 381 |
| SMILES | Cc1ccc(-c2nc(C(C)(C)C)cs2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C18N2O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.25 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.148 |
| Activity (Ki) in nM | 5.754 |
| Polar Surface Area (PSA) | 96.12 |
| 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 | 0.84447842 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.59 |
| Xlogp3 | 3.46 |
| Wlogp | 4.14 |
| Mlogp | 1.68 |
| Silicos-it log p | 4.14 |
| Consensus log p | 3.4 |
| Esol log s | -4.44 |
| Esol solubility (mg/ml) | 0.0138 |
| Esol solubility (mol/l) | 0.0000363 |
| Esol class | Moderately |
| Ali log s | -5.16 |
| Ali solubility (mg/ml) | 0.00263 |
| Ali solubility (mol/l) | 0.00000692 |
| Ali class | Moderately |
| Silicos-it logsw | -5.46 |
| Silicos-it solubility (mg/ml) | 0.00133 |
| Silicos-it solubility (mol/l) | 0.00000348 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.16 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.725 |
| Logd | 3.794 |
| Logp | 4.381 |
| F (20%) | 0.054 |
| F (30%) | 0.005 |
| Mdck | 2.69E-05 |
| Ppb | 0.9833 |
| Vdss | 0.748 |
| Fu | 0.0209 |
| Cyp1a2-inh | 0.693 |
| Cyp1a2-sub | 0.793 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.447 |
| Cl | 6.221 |
| T12 | 0.073 |
| H-ht | 0.398 |
| Dili | 0.98 |
| Roa | 0.137 |
| Fdamdd | 0.619 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.71 |
| Bcf | 1.226 |
| Igc50 | 3.623 |
| Lc50 | 4.825 |
| Lc50dm | 4.506 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.053 |
| Nr-ahr | 0.099 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.845 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.908 |
| Sr-are | 0.841 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.911 |
| Sr-p53 | 0.05 |
| Vol | 366.415 |
| Dense | 1.037 |
| 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 | 1 |
| Qed | 0.818 |
| Synth | 2.362 |
| Fsp3 | 0.5 |
| Mce-18 | 48.222 |
| Natural product-likeness | -2.3 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |