| General Information | |
|---|---|
| ZINC ID | ZINC000116863507 |
| Molecular Weight (Da) | 408 |
| SMILES | COc1ccc(-c2nnc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)[nH]2)cc1 |
| Molecular Formula | C18N4O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.429 |
| HBA | 7 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 0.579 |
| Activity (Ki) in nM | 0.661 |
| Polar Surface Area (PSA) | 131.65 |
| 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 | 0.84474176 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 0.74 |
| Xlogp3 | 1.57 |
| Wlogp | 2.68 |
| Mlogp | 0.72 |
| Silicos-it log p | 1.77 |
| Consensus log p | 1.5 |
| Esol log s | -3.19 |
| Esol solubility (mg/ml) | 2.64E-01 |
| Esol solubility (mol/l) | 6.45E-04 |
| Esol class | Soluble |
| Ali log s | -3.95 |
| Ali solubility (mg/ml) | 4.64E-02 |
| Ali solubility (mol/l) | 1.13E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.07 |
| Silicos-it solubility (mg/ml) | 3.48E-03 |
| Silicos-it solubility (mol/l) | 8.53E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.367 |
| Logd | 1.878 |
| Logp | 1.682 |
| F (20%) | 0.029 |
| F (30%) | 0.113 |
| Mdck | 1.06E-05 |
| Ppb | 0.4333 |
| Vdss | 0.583 |
| Fu | 0.4905 |
| Cyp1a2-inh | 0.156 |
| Cyp1a2-sub | 0.797 |
| Cyp2c19-inh | 0.147 |
| Cyp2c19-sub | 0.065 |
| Cl | 6.283 |
| T12 | 0.679 |
| H-ht | 0.991 |
| Dili | 0.991 |
| Roa | 0.039 |
| Fdamdd | 0.29 |
| Skinsen | 0.014 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.018 |
| Bcf | 0.223 |
| Igc50 | 1.622 |
| Lc50 | 2.56 |
| Lc50dm | 5.248 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.067 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.126 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.052 |
| Sr-are | 0.454 |
| Sr-atad5 | 0.063 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.077 |
| Sr-p53 | 0.122 |
| Vol | 384.843 |
| Dense | 1.061 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.766 |
| Fsp3 | 3.298 |
| Mce-18 | 0.5 |
| Natural product-likeness | 49.778 |
| Alarm nmr | -0.623 |
| Bms | 5 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |