| General Information | |
|---|---|
| ZINC ID | ZINC000072109088 |
| Molecular Weight (Da) | 318 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(C1CCC1)n2CC1CC1 |
| Molecular Formula | C17N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.724 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 3.676 |
| Activity (Ki) in nM | 81.283 |
| 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 | 0.41277021 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 2.79 |
| Xlogp3 | 2.84 |
| Wlogp | 4.53 |
| Mlogp | 2.98 |
| Silicos-it log p | 3.1 |
| Consensus log p | 3.25 |
| Esol log s | -3.58 |
| Esol solubility (mg/ml) | 8.45E-02 |
| Esol solubility (mol/l) | 2.65E-04 |
| Esol class | Soluble |
| Ali log s | -3.77 |
| Ali solubility (mg/ml) | 5.47E-02 |
| Ali solubility (mol/l) | 1.72E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.67 |
| Silicos-it solubility (mg/ml) | 6.89E-03 |
| Silicos-it solubility (mol/l) | 2.16E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.23 |
| 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 | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.58 |
| Logd | 2.898 |
| Logp | 3.234 |
| F (20%) | 0.003 |
| F (30%) | 0.808 |
| Mdck | 2.43E-05 |
| Ppb | 0.6665 |
| Vdss | 0.796 |
| Fu | 0.1785 |
| Cyp1a2-inh | 0.294 |
| Cyp1a2-sub | 0.919 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.795 |
| Cl | 2.514 |
| T12 | 0.051 |
| H-ht | 0.853 |
| Dili | 0.831 |
| Roa | 0.747 |
| Fdamdd | 0.939 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.845 |
| Bcf | 1.556 |
| Igc50 | 4.198 |
| Lc50 | 4.899 |
| Lc50dm | 5.119 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.117 |
| Nr-aromatase | 0.717 |
| Nr-er | 0.194 |
| Nr-er-lbd | 0.043 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.345 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.499 |
| Sr-mmp | 0.404 |
| Sr-p53 | 0.284 |
| Vol | 315.9 |
| Dense | 1.007 |
| Flex | 19 |
| Nstereo | 0.263 |
| 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 | 0.847 |
| Fsp3 | 2.393 |
| Mce-18 | 0.588 |
| Natural product-likeness | 55.407 |
| Alarm nmr | -1.786 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |