| General Information | |
|---|---|
| ZINC ID | ZINC000095563774 |
| Molecular Weight (Da) | 354 |
| SMILES | COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCOC2 |
| Molecular Formula | C17N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.818 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 1.542 |
| Activity (Ki) in nM | 489.779 |
| Polar Surface Area (PSA) | 104.9 |
| 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 | 0.51660996 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.04 |
| Xlogp3 | 2.17 |
| Wlogp | 2.23 |
| Mlogp | 0.87 |
| Silicos-it log p | 4.05 |
| Consensus log p | 2.47 |
| Esol log s | -2.96 |
| Esol solubility (mg/ml) | 3.84E-01 |
| Esol solubility (mol/l) | 1.08E-03 |
| Esol class | Soluble |
| Ali log s | -4.01 |
| Ali solubility (mg/ml) | 3.50E-02 |
| Ali solubility (mol/l) | 9.86E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.75 |
| Silicos-it solubility (mg/ml) | 6.33E-03 |
| Silicos-it solubility (mol/l) | 1.79E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.92 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.82 |
| Logd | 2.771 |
| Logp | 2.067 |
| F (20%) | 0.01 |
| F (30%) | 0.005 |
| Mdck | 4.39E-05 |
| Ppb | 0.9387 |
| Vdss | 1.039 |
| Fu | 0.1163 |
| Cyp1a2-inh | 0.324 |
| Cyp1a2-sub | 0.273 |
| Cyp2c19-inh | 0.777 |
| Cyp2c19-sub | 0.781 |
| Cl | 6.761 |
| T12 | 0.234 |
| H-ht | 0.266 |
| Dili | 0.813 |
| Roa | 0.407 |
| Fdamdd | 0.02 |
| Skinsen | 0.42 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.137 |
| Bcf | 0.576 |
| Igc50 | 2.207 |
| Lc50 | 2.261 |
| Lc50dm | 3.502 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.132 |
| Nr-ahr | 0.765 |
| Nr-aromatase | 0.331 |
| Nr-er | 0.373 |
| Nr-er-lbd | 0.641 |
| Nr-ppar-gamma | 0.94 |
| Sr-are | 0.388 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.392 |
| Sr-p53 | 0.234 |
| Vol | 350.593 |
| Dense | 1.01 |
| Flex | 12 |
| Nstereo | 0.75 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.77 |
| Fsp3 | 2.582 |
| Mce-18 | 0.647 |
| Natural product-likeness | 33.214 |
| Alarm nmr | -1.864 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |