| General Information | |
|---|---|
| ZINC ID | ZINC000043024169 |
| Molecular Weight (Da) | 393 |
| SMILES | Cc1nocc1S(=O)(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C19N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.222 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 2.09 |
| Activity (Ki) in nM | 18.621 |
| 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 | 0.73449558 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.38 |
| Xlogp3 | 2.31 |
| Wlogp | 3.41 |
| Mlogp | 1.28 |
| Silicos-it log p | 2.46 |
| Consensus log p | 2.57 |
| Esol log s | -3.61 |
| Esol solubility (mg/ml) | 9.70E-02 |
| Esol solubility (mol/l) | 2.47E-04 |
| Esol class | Soluble |
| Ali log s | -3.83 |
| Ali solubility (mg/ml) | 5.80E-02 |
| Ali solubility (mol/l) | 1.48E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.79 |
| Silicos-it solubility (mg/ml) | 6.29E-03 |
| Silicos-it solubility (mol/l) | 1.60E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.05 |
| 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 | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.589 |
| Logd | 3.107 |
| Logp | 2.813 |
| F (20%) | 0.064 |
| F (30%) | 0.125 |
| Mdck | 2.09E-05 |
| Ppb | 0.954 |
| Vdss | 1.365 |
| Fu | 0.0851 |
| Cyp1a2-inh | 0.048 |
| Cyp1a2-sub | 0.152 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.36 |
| Cl | 9.424 |
| T12 | 0.438 |
| H-ht | 0.9 |
| Dili | 0.968 |
| Roa | 0.855 |
| Fdamdd | 0.95 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.933 |
| Bcf | 1.641 |
| Igc50 | 3.115 |
| Lc50 | 5.13 |
| Lc50dm | 4.33 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.112 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.104 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.237 |
| Sr-are | 0.634 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.04 |
| Sr-p53 | 0.004 |
| Vol | 381.275 |
| Dense | 1.029 |
| Flex | 20 |
| Nstereo | 0.3 |
| 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 | 0.781 |
| Fsp3 | 3.297 |
| Mce-18 | 0.684 |
| Natural product-likeness | 61.75 |
| Alarm nmr | -1.265 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |