| General Information | |
|---|---|
| ZINC ID | ZINC000072110206 |
| Molecular Weight (Da) | 350 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2C[C@@H]1CCCO1 |
| Molecular Formula | C18N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.581 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 3.547 |
| Activity (Ki) in nM | 10.965 |
| 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 | 0.41904538 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 2.84 |
| Xlogp3 | 3.09 |
| Wlogp | 4.39 |
| Mlogp | 2.39 |
| Silicos-it log p | 3.06 |
| Consensus log p | 3.15 |
| Esol log s | -3.91 |
| Esol solubility (mg/ml) | 4.34E-02 |
| Esol solubility (mol/l) | 1.24E-04 |
| Esol class | Soluble |
| Ali log s | -4.22 |
| Ali solubility (mg/ml) | 2.12E-02 |
| Ali solubility (mol/l) | 6.04E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5 |
| Silicos-it solubility (mg/ml) | 3.53E-03 |
| Silicos-it solubility (mol/l) | 1.01E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.24 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.133 |
| Logd | 2.597 |
| Logp | 2.475 |
| F (20%) | 0.019 |
| F (30%) | 0.03 |
| Mdck | 2.94E-05 |
| Ppb | 0.6423 |
| Vdss | 1.018 |
| Fu | 0.565 |
| Cyp1a2-inh | 0.188 |
| Cyp1a2-sub | 0.81 |
| Cyp2c19-inh | 0.27 |
| Cyp2c19-sub | 0.797 |
| Cl | 3.152 |
| T12 | 0.086 |
| H-ht | 0.726 |
| Dili | 0.935 |
| Roa | 0.133 |
| Fdamdd | 0.924 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.732 |
| Bcf | 0.997 |
| Igc50 | 3.43 |
| Lc50 | 3.769 |
| Lc50dm | 4.014 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.286 |
| Nr-aromatase | 0.753 |
| Nr-er | 0.238 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.467 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.085 |
| Sr-mmp | 0.508 |
| Sr-p53 | 0.636 |
| Vol | 350.542 |
| Dense | 0.999 |
| Flex | 17 |
| Nstereo | 0.294 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.849 |
| Fsp3 | 2.904 |
| Mce-18 | 0.611 |
| Natural product-likeness | 68.793 |
| Alarm nmr | -1.698 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |