| General Information | |
|---|---|
| ZINC ID | ZINC000072111270 |
| Molecular Weight (Da) | 363 |
| SMILES | CC(C)(C)Cc1nc2cc(S(=O)(=O)C(C)(C)C)ccc2n1CC1CC1 |
| Molecular Formula | C20N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.19 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 4.626 |
| Activity (Ki) in nM | 0.427 |
| Polar Surface Area (PSA) | 60.34 |
| 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 | 0.5358504 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.47 |
| Xlogp3 | 4.36 |
| Wlogp | 5.63 |
| Mlogp | 3.68 |
| Silicos-it log p | 4.06 |
| Consensus log p | 4.24 |
| Esol log s | -4.7 |
| Esol solubility (mg/ml) | 7.15E-03 |
| Esol solubility (mol/l) | 1.97E-05 |
| Esol class | Moderately |
| Ali log s | -5.34 |
| Ali solubility (mg/ml) | 1.65E-03 |
| Ali solubility (mol/l) | 4.54E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.79 |
| Silicos-it solubility (mg/ml) | 5.85E-04 |
| Silicos-it solubility (mol/l) | 1.61E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.543 |
| Logd | 4.153 |
| Logp | 4.6 |
| F (20%) | 0.549 |
| F (30%) | 0.003 |
| Mdck | 1.90E-05 |
| Ppb | 0.8805 |
| Vdss | 2.449 |
| Fu | 0.152 |
| Cyp1a2-inh | 0.14 |
| Cyp1a2-sub | 0.132 |
| Cyp2c19-inh | 0.802 |
| Cyp2c19-sub | 0.624 |
| Cl | 7.617 |
| T12 | 0.12 |
| H-ht | 0.691 |
| Dili | 0.862 |
| Roa | 0.19 |
| Fdamdd | 0.869 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.799 |
| Bcf | 1.847 |
| Igc50 | 4.398 |
| Lc50 | 5.311 |
| Lc50dm | 4.755 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.421 |
| Nr-aromatase | 0.584 |
| Nr-er | 0.247 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.474 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.383 |
| Sr-mmp | 0.708 |
| Sr-p53 | 0.015 |
| Vol | 376.344 |
| Dense | 0.962 |
| Flex | 15 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.798 |
| Fsp3 | 2.632 |
| Mce-18 | 0.65 |
| Natural product-likeness | 52.364 |
| Alarm nmr | -1.296 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |