| General Information | |
|---|---|
| ZINC ID | ZINC000043024166 |
| Molecular Weight (Da) | 378 |
| SMILES | Cc1nocc1S(=O)(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C18N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.356 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.055 |
| Activity (Ki) in nM | 54.954 |
| Polar Surface Area (PSA) | 89.61 |
| 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 | 0.80338215 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.08 |
| Xlogp3 | 1.99 |
| Wlogp | 3.12 |
| Mlogp | 1.05 |
| Silicos-it log p | 2.08 |
| Consensus log p | 2.26 |
| Esol log s | -3.39 |
| Esol solubility (mg/ml) | 1.52E-01 |
| Esol solubility (mol/l) | 4.03E-04 |
| Esol class | Soluble |
| Ali log s | -3.5 |
| Ali solubility (mg/ml) | 1.20E-01 |
| Ali solubility (mol/l) | 3.18E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.4 |
| Silicos-it solubility (mg/ml) | 1.50E-02 |
| Silicos-it solubility (mol/l) | 3.96E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.2 |
| 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 | 3.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.554 |
| Logd | 2.673 |
| Logp | 2.346 |
| F (20%) | 0.069 |
| F (30%) | 0.321 |
| Mdck | 2.09E-05 |
| Ppb | 0.9584 |
| Vdss | 1.221 |
| Fu | 0.0799 |
| Cyp1a2-inh | 0.137 |
| Cyp1a2-sub | 0.712 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.5 |
| Cl | 6.642 |
| T12 | 0.187 |
| H-ht | 0.815 |
| Dili | 0.961 |
| Roa | 0.853 |
| Fdamdd | 0.942 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.931 |
| Bcf | 1.676 |
| Igc50 | 3.239 |
| Lc50 | 5.253 |
| Lc50dm | 4.13 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.082 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.106 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.063 |
| Sr-are | 0.562 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.034 |
| Sr-p53 | 0.003 |
| Vol | 363.979 |
| Dense | 1.039 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.817 |
| Fsp3 | 3.254 |
| Mce-18 | 0.667 |
| Natural product-likeness | 62.4 |
| Alarm nmr | -1.329 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |