| General Information | |
|---|---|
| ZINC ID | ZINC000029042802 |
| Molecular Weight (Da) | 365 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(CC(C)C)n2CC1CCOCC1 |
| Molecular Formula | C19N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.01 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 3.436 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 69.57 |
| 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 | 0.41931939 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.12 |
| Xlogp3 | 3.2 |
| Wlogp | 4.54 |
| Mlogp | 2.62 |
| Silicos-it log p | 3.46 |
| Consensus log p | 3.39 |
| Esol log s | -3.99 |
| Esol solubility (mg/ml) | 3.76E-02 |
| Esol solubility (mol/l) | 1.03E-04 |
| Esol class | Soluble |
| Ali log s | -4.33 |
| Ali solubility (mg/ml) | 1.69E-02 |
| Ali solubility (mol/l) | 4.65E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.28 |
| Silicos-it solubility (mg/ml) | 1.90E-03 |
| Silicos-it solubility (mol/l) | 5.20E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| 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 | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.677 |
| Logd | 2.724 |
| Logp | 2.673 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | 2.95E-05 |
| Ppb | 0.5013 |
| Vdss | 0.88 |
| Fu | 0.3725 |
| Cyp1a2-inh | 0.088 |
| Cyp1a2-sub | 0.225 |
| Cyp2c19-inh | 0.793 |
| Cyp2c19-sub | 0.404 |
| Cl | 5.436 |
| T12 | 0.169 |
| H-ht | 0.742 |
| Dili | 0.868 |
| Roa | 0.219 |
| Fdamdd | 0.926 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.426 |
| Bcf | 1.087 |
| Igc50 | 3.375 |
| Lc50 | 3.943 |
| Lc50dm | 4.303 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.08 |
| Nr-aromatase | 0.698 |
| Nr-er | 0.261 |
| Nr-er-lbd | 0.134 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.554 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.161 |
| Sr-mmp | 0.275 |
| Sr-p53 | 0.049 |
| Vol | 367.838 |
| Dense | 0.99 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.787 |
| Fsp3 | 2.526 |
| Mce-18 | 0.632 |
| Natural product-likeness | 44.129 |
| Alarm nmr | -1.724 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |