| General Information | |
|---|---|
| ZINC ID | ZINC000045350054 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1 |
| Molecular Formula | C19N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.153 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.186 |
| Activity (Ki) in nM | 831.764 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0.91834735 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.46 |
| Xlogp3 | 2.9 |
| Wlogp | 3.6 |
| Mlogp | 1.62 |
| Silicos-it log p | 2.93 |
| Consensus log p | 2.9 |
| Esol log s | -3.75 |
| Esol solubility (mg/ml) | 0.0684 |
| Esol solubility (mol/l) | 0.000179 |
| Esol class | Soluble |
| Ali log s | -4.33 |
| Ali solubility (mg/ml) | 0.018 |
| Ali solubility (mol/l) | 0.0000472 |
| Ali class | Moderately |
| Silicos-it logsw | -5.24 |
| Silicos-it solubility (mg/ml) | 0.0022 |
| Silicos-it solubility (mol/l) | 0.00000575 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.57 |
| 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 | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.29 |
| Logd | 3.536 |
| Logp | 3.895 |
| F (20%) | 0.548 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.21% |
| Vdss | 0.877 |
| Fu | 5.03% |
| Cyp1a2-inh | 0.135 |
| Cyp1a2-sub | 0.473 |
| Cyp2c19-inh | 0.677 |
| Cyp2c19-sub | 0.916 |
| Cl | 7.553 |
| T12 | 0.159 |
| H-ht | 0.323 |
| Dili | 0.968 |
| Roa | 0.082 |
| Fdamdd | 0.363 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.035 |
| Bcf | 0.638 |
| Igc50 | 2.752 |
| Lc50 | 3.768 |
| Lc50dm | 4.21 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.363 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.796 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.776 |
| Sr-p53 | 0.013 |
| Vol | 385.185 |
| Dense | 0.992 |
| Flex | 0.467 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.82 |
| Synth | 2.453 |
| Fsp3 | 0.632 |
| Mce-18 | 40.645 |
| Natural product-likeness | -1.767 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |