| General Information | |
|---|---|
| ZINC ID | ZINC000005638237 |
| Molecular Weight (Da) | 415 |
| SMILES | O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Cl |
| Molecular Formula | C17Cl2N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.948 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 2.748 |
| Activity (Ki) in nM | 1584.89 |
| 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 | 1.0697211 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.82 |
| Xlogp3 | 2.79 |
| Wlogp | 3.78 |
| Mlogp | 2.19 |
| Silicos-it log p | 2.64 |
| Consensus log p | 2.84 |
| Esol log s | -4.18 |
| Esol solubility (mg/ml) | 0.0272 |
| Esol solubility (mol/l) | 0.0000655 |
| Esol class | Moderately |
| Ali log s | -4.21 |
| Ali solubility (mg/ml) | 0.0255 |
| Ali solubility (mol/l) | 0.0000613 |
| Ali class | Moderately |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 0.000283 |
| Silicos-it solubility (mol/l) | 0.00000068 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.85 |
| 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 | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.977 |
| Logd | 3.162 |
| Logp | 3.225 |
| F (20%) | 0.005 |
| F (30%) | 0.084 |
| Mdck | - |
| Ppb | 98.43% |
| Vdss | 0.77 |
| Fu | 1.84% |
| Cyp1a2-inh | 0.466 |
| Cyp1a2-sub | 0.114 |
| Cyp2c19-inh | 0.917 |
| Cyp2c19-sub | 0.178 |
| Cl | 5.847 |
| T12 | 0.108 |
| H-ht | 0.855 |
| Dili | 0.988 |
| Roa | 0.324 |
| Fdamdd | 0.592 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.029 |
| Bcf | 1.071 |
| Igc50 | 3.907 |
| Lc50 | 5.064 |
| Lc50dm | 4.87 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.039 |
| Nr-ahr | 0.828 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.378 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.355 |
| Sr-are | 0.745 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.88 |
| Sr-p53 | 0.492 |
| Vol | 364.549 |
| Dense | 1.136 |
| 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 | 0.832 |
| Synth | 1.941 |
| Fsp3 | 0.235 |
| Mce-18 | 45.238 |
| Natural product-likeness | -2.436 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |