| General Information | |
|---|---|
| ZINC ID | ZINC000040880861 |
| Molecular Weight (Da) | 352 |
| SMILES | O=C(Nc1cnc2ccccc2c1)C1(S(=O)(=O)c2ccccc2)CC1 |
| Molecular Formula | C19N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.565 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 2.738 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 84.51 |
| 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 | 1.01520657 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.16 |
| Ilogp | 2.27 |
| Xlogp3 | 3.78 |
| Wlogp | 4.01 |
| Mlogp | 2.29 |
| Silicos-it log p | 2.84 |
| Consensus log p | 3.04 |
| Esol log s | -4.55 |
| Esol solubility (mg/ml) | 9.93E-03 |
| Esol solubility (mol/l) | 2.82E-05 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 1.99E-03 |
| Ali solubility (mol/l) | 5.64E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.92 |
| Silicos-it solubility (mg/ml) | 4.24E-05 |
| Silicos-it solubility (mol/l) | 1.20E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 2 |
| Synthetic accessibility | 2.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.52 |
| Logd | 2.802 |
| Logp | 2.721 |
| F (20%) | 0.009 |
| F (30%) | 0.006 |
| Mdck | 1.85E-05 |
| Ppb | 0.9663 |
| Vdss | 0.587 |
| Fu | 0.0179 |
| Cyp1a2-inh | 0.466 |
| Cyp1a2-sub | 0.317 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.762 |
| Cl | 1.87 |
| T12 | 0.107 |
| H-ht | 0.633 |
| Dili | 0.982 |
| Roa | 0.376 |
| Fdamdd | 0.853 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.086 |
| Bcf | 0.314 |
| Igc50 | 2.831 |
| Lc50 | 3.6 |
| Lc50dm | 3.739 |
| Nr-ar | 0.073 |
| Nr-ar-lbd | 0.127 |
| Nr-ahr | 0.871 |
| Nr-aromatase | 0.086 |
| Nr-er | 0.636 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.2 |
| Sr-are | 0.645 |
| Sr-atad5 | 0.062 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.724 |
| Sr-p53 | 0.607 |
| Vol | 346.099 |
| Dense | 1.017 |
| Flex | 23 |
| Nstereo | 0.217 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.782 |
| Fsp3 | 2.204 |
| Mce-18 | 0.158 |
| Natural product-likeness | 52.273 |
| Alarm nmr | -1.445 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |