| General Information | |
|---|---|
| ZINC ID | ZINC000004504431 |
| Molecular Weight (Da) | 381 |
| SMILES | O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 |
| Molecular Formula | C17Cl1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.144 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 2.084 |
| Activity (Ki) in nM | 3981.07 |
| 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 | 0.95913034 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.49 |
| Xlogp3 | 2.16 |
| Wlogp | 3.12 |
| Mlogp | 1.69 |
| Silicos-it log p | 2 |
| Consensus log p | 2.29 |
| Esol log s | -3.59 |
| Esol solubility (mg/ml) | 0.0985 |
| Esol solubility (mol/l) | 0.000259 |
| Esol class | Soluble |
| Ali log s | -3.56 |
| Ali solubility (mg/ml) | 0.105 |
| Ali solubility (mol/l) | 0.000276 |
| Ali class | Soluble |
| Silicos-it logsw | -5.58 |
| Silicos-it solubility (mg/ml) | 0.001 |
| Silicos-it solubility (mol/l) | 0.00000263 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.09 |
| 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 | 2.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.347 |
| Logd | 2.93 |
| Logp | 2.776 |
| F (20%) | 0.01 |
| F (30%) | 0.124 |
| Mdck | - |
| Ppb | 97.44% |
| Vdss | 0.542 |
| Fu | 2.75% |
| Cyp1a2-inh | 0.368 |
| Cyp1a2-sub | 0.089 |
| Cyp2c19-inh | 0.812 |
| Cyp2c19-sub | 0.187 |
| Cl | 5.76 |
| T12 | 0.211 |
| H-ht | 0.574 |
| Dili | 0.988 |
| Roa | 0.289 |
| Fdamdd | 0.433 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.04 |
| Respiratory | 0.033 |
| Bcf | 0.675 |
| Igc50 | 3.465 |
| Lc50 | 4.629 |
| Lc50dm | 4.318 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.801 |
| Nr-aromatase | 0.87 |
| Nr-er | 0.426 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.264 |
| Sr-are | 0.668 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.808 |
| Sr-p53 | 0.309 |
| Vol | 349.338 |
| Dense | 1.088 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.884 |
| Synth | 1.841 |
| Fsp3 | 0.235 |
| Mce-18 | 42.857 |
| Natural product-likeness | -2.302 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |