| General Information | |
|---|---|
| ZINC ID | ZINC000029042798 |
| Molecular Weight (Da) | 348 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(C1CC1)n2CC1CCOCC1 |
| Molecular Formula | C18N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.474 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 2.819 |
| 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 | 0.3861624 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 2.58 |
| Xlogp3 | 2.15 |
| Wlogp | 4.15 |
| Mlogp | 2.39 |
| Silicos-it log p | 2.94 |
| Consensus log p | 2.84 |
| Esol log s | -3.3 |
| Esol solubility (mg/ml) | 1.74E-01 |
| Esol solubility (mol/l) | 4.98E-04 |
| Esol class | Soluble |
| Ali log s | -3.24 |
| Ali solubility (mg/ml) | 1.99E-01 |
| Ali solubility (mol/l) | 5.71E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.67 |
| Silicos-it solubility (mg/ml) | 7.50E-03 |
| Silicos-it solubility (mol/l) | 2.15E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.9 |
| 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 | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.463 |
| Logd | 2.003 |
| Logp | 2.093 |
| F (20%) | 0.023 |
| F (30%) | 0.94 |
| Mdck | 2.30E-05 |
| Ppb | 0.4892 |
| Vdss | 0.965 |
| Fu | 0.4611 |
| Cyp1a2-inh | 0.085 |
| Cyp1a2-sub | 0.594 |
| Cyp2c19-inh | 0.781 |
| Cyp2c19-sub | 0.604 |
| Cl | 3.131 |
| T12 | 0.06 |
| H-ht | 0.856 |
| Dili | 0.8 |
| Roa | 0.847 |
| Fdamdd | 0.941 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.615 |
| Bcf | 1.278 |
| Igc50 | 3.414 |
| Lc50 | 4.067 |
| Lc50dm | 4.948 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.083 |
| Nr-aromatase | 0.755 |
| Nr-er | 0.252 |
| Nr-er-lbd | 0.077 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.49 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.2 |
| Sr-mmp | 0.265 |
| Sr-p53 | 0.124 |
| Vol | 341.986 |
| Dense | 1.018 |
| Flex | 21 |
| Nstereo | 0.238 |
| 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 | 0.833 |
| Fsp3 | 2.515 |
| Mce-18 | 0.611 |
| Natural product-likeness | 56.138 |
| Alarm nmr | -1.727 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |