| General Information | |
|---|---|
| ZINC ID | ZINC000072107925 |
| Molecular Weight (Da) | 378 |
| SMILES | CN(C)CCS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1 |
| Molecular Formula | C20N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.405 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 26 |
| LogP | 3.833 |
| Activity (Ki) in nM | 32.359 |
| Polar Surface Area (PSA) | 63.58 |
| 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 | 0.49876922 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.44 |
| Xlogp3 | 3.42 |
| Wlogp | 4.39 |
| Mlogp | 2.85 |
| Silicos-it log p | 3.17 |
| Consensus log p | 3.45 |
| Esol log s | -4.06 |
| Esol solubility (mg/ml) | 3.26E-02 |
| Esol solubility (mol/l) | 8.64E-05 |
| Esol class | Moderately |
| Ali log s | -4.44 |
| Ali solubility (mg/ml) | 1.39E-02 |
| Ali solubility (mol/l) | 3.67E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.49 |
| Silicos-it solubility (mg/ml) | 1.22E-03 |
| Silicos-it solubility (mol/l) | 3.23E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.17 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.787 |
| Logd | 2.843 |
| Logp | 3.277 |
| F (20%) | 0.009 |
| F (30%) | 0.002 |
| Mdck | 1.24E-05 |
| Ppb | 0.5789 |
| Vdss | 1.923 |
| Fu | 0.4881 |
| Cyp1a2-inh | 0.041 |
| Cyp1a2-sub | 0.453 |
| Cyp2c19-inh | 0.271 |
| Cyp2c19-sub | 0.954 |
| Cl | 6.191 |
| T12 | 0.135 |
| H-ht | 0.73 |
| Dili | 0.848 |
| Roa | 0.57 |
| Fdamdd | 0.922 |
| Skinsen | 0.117 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.881 |
| Bcf | 0.988 |
| Igc50 | 3.564 |
| Lc50 | 4.193 |
| Lc50dm | 4.266 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.021 |
| Nr-aromatase | 0.04 |
| Nr-er | 0.135 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.252 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.071 |
| Sr-p53 | 0.015 |
| Vol | 387.341 |
| Dense | 0.974 |
| Flex | 15 |
| Nstereo | 0.533 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.742 |
| Fsp3 | 2.616 |
| Mce-18 | 0.65 |
| Natural product-likeness | 48 |
| Alarm nmr | -1.659 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |