| General Information | |
|---|---|
| ZINC ID | ZINC000072109232 |
| Molecular Weight (Da) | 318 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(CC1CC1)n2CC1CC1 |
| Molecular Formula | C17N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.857 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 22 |
| LogP | 3.465 |
| Activity (Ki) in nM | 426.58 |
| Polar Surface Area (PSA) | 60.34 |
| 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 | 0.20269686 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 2.74 |
| Xlogp3 | 3.13 |
| Wlogp | 4.15 |
| Mlogp | 2.98 |
| Silicos-it log p | 3.23 |
| Consensus log p | 3.25 |
| Esol log s | -3.69 |
| Esol solubility (mg/ml) | 6.46E-02 |
| Esol solubility (mol/l) | 2.03E-04 |
| Esol class | Soluble |
| Ali log s | -4.07 |
| Ali solubility (mg/ml) | 2.73E-02 |
| Ali solubility (mol/l) | 8.58E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.79 |
| Silicos-it solubility (mg/ml) | 5.15E-03 |
| Silicos-it solubility (mol/l) | 1.62E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.02 |
| 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 | 0 |
| Synthetic accessibility | 2.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.053 |
| Logd | 2.877 |
| Logp | 2.936 |
| F (20%) | 0.002 |
| F (30%) | 0.048 |
| Mdck | 2.61E-05 |
| Ppb | 0.6199 |
| Vdss | 0.871 |
| Fu | 0.1662 |
| Cyp1a2-inh | 0.312 |
| Cyp1a2-sub | 0.776 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.558 |
| Cl | 3.407 |
| T12 | 0.104 |
| H-ht | 0.881 |
| Dili | 0.672 |
| Roa | 0.465 |
| Fdamdd | 0.934 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.816 |
| Bcf | 1.19 |
| Igc50 | 3.912 |
| Lc50 | 4.405 |
| Lc50dm | 4.579 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.082 |
| Nr-aromatase | 0.378 |
| Nr-er | 0.184 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.286 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.467 |
| Sr-mmp | 0.306 |
| Sr-p53 | 0.084 |
| Vol | 315.9 |
| Dense | 1.007 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.822 |
| Fsp3 | 2.398 |
| Mce-18 | 0.588 |
| Natural product-likeness | 53.778 |
| Alarm nmr | -1.905 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |