| General Information | |
|---|---|
| ZINC ID | ZINC000029048296 |
| Molecular Weight (Da) | 481 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)c3c(Cl)cccc3Cl)ccc2n1CC1CCOCC1 |
| Molecular Formula | C23Cl2N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.258 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.164 |
| Activity (Ki) in nM | 0.398 |
| Polar Surface Area (PSA) | 69.57 |
| 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 | 0.78175956 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.49 |
| Xlogp3 | 5.73 |
| Wlogp | 6.98 |
| Mlogp | 4.5 |
| Silicos-it log p | 5.29 |
| Consensus log p | 5.2 |
| Esol log s | -6.46 |
| Esol solubility (mg/ml) | 1.66E-04 |
| Esol solubility (mol/l) | 3.44E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 5.30E-05 |
| Ali solubility (mol/l) | 1.10E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 3.69E-06 |
| Silicos-it solubility (mol/l) | 7.67E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.17 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.231 |
| Logd | 3.917 |
| Logp | 5.221 |
| F (20%) | 0.003 |
| F (30%) | 0.075 |
| Mdck | 2.20E-05 |
| Ppb | 0.9847 |
| Vdss | 0.849 |
| Fu | 0.0155 |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.461 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.228 |
| Cl | 2.836 |
| T12 | 0.038 |
| H-ht | 0.772 |
| Dili | 0.979 |
| Roa | 0.521 |
| Fdamdd | 0.961 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.853 |
| Bcf | 1.621 |
| Igc50 | 4.59 |
| Lc50 | 5.103 |
| Lc50dm | 4.995 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.083 |
| Nr-aromatase | 0.948 |
| Nr-er | 0.504 |
| Nr-er-lbd | 0.045 |
| Nr-ppar-gamma | 0.418 |
| Sr-are | 0.863 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.9 |
| Sr-p53 | 0.03 |
| Vol | 450.978 |
| Dense | 1.065 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.466 |
| Fsp3 | 2.663 |
| Mce-18 | 0.435 |
| Natural product-likeness | 62.182 |
| Alarm nmr | -1.521 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |