| General Information | |
|---|---|
| ZINC ID | ZINC000043199854 |
| Molecular Weight (Da) | 406 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1 |
| Molecular Formula | C21N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.866 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.137 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 80.65 |
| 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 | 0.33119583 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.08 |
| Xlogp3 | 2.93 |
| Wlogp | 4.09 |
| Mlogp | 2.59 |
| Silicos-it log p | 2.89 |
| Consensus log p | 3.12 |
| Esol log s | -4.04 |
| Esol solubility (mg/ml) | 3.68E-02 |
| Esol solubility (mol/l) | 9.07E-05 |
| Esol class | Moderately |
| Ali log s | -4.29 |
| Ali solubility (mg/ml) | 2.10E-02 |
| Ali solubility (mol/l) | 5.18E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.17 |
| Silicos-it solubility (mg/ml) | 2.77E-03 |
| Silicos-it solubility (mol/l) | 6.84E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.69 |
| 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 | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.48 |
| Logd | 1.9 |
| Logp | 2.32 |
| F (20%) | 0.029 |
| F (30%) | 0.017 |
| Mdck | 2.43E-05 |
| Ppb | 0.6747 |
| Vdss | 1.171 |
| Fu | 0.529 |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.414 |
| Cyp2c19-inh | 0.499 |
| Cyp2c19-sub | 0.765 |
| Cl | 2.546 |
| T12 | 0.113 |
| H-ht | 0.928 |
| Dili | 0.708 |
| Roa | 0.681 |
| Fdamdd | 0.915 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.518 |
| Bcf | 0.716 |
| Igc50 | 2.57 |
| Lc50 | 3.512 |
| Lc50dm | 3.622 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.058 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.223 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.065 |
| Sr-mmp | 0.272 |
| Sr-p53 | 0.028 |
| Vol | 410.79 |
| Dense | 0.986 |
| Flex | 19 |
| Nstereo | 0.316 |
| 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 | 0.782 |
| Fsp3 | 2.524 |
| Mce-18 | 0.619 |
| Natural product-likeness | 52.765 |
| Alarm nmr | -1.844 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |