| General Information | |
|---|---|
| ZINC ID | ZINC000029046963 |
| Molecular Weight (Da) | 477 |
| SMILES | CCOc1ccc(Cc2nc3cc(S(=O)(=O)CC)c(Cl)cc3n2CC2CCOCC2)cc1 |
| Molecular Formula | C24Cl1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.971 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 4.757 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 78.8 |
| 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 | 0.60360044 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.48 |
| Xlogp3 | 4.5 |
| Wlogp | 5.98 |
| Mlogp | 3.42 |
| Silicos-it log p | 5.04 |
| Consensus log p | 4.48 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 1.69E-03 |
| Esol solubility (mol/l) | 3.54E-06 |
| Esol class | Moderately |
| Ali log s | -5.88 |
| Ali solubility (mg/ml) | 6.35E-04 |
| Ali solubility (mol/l) | 1.33E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 4.52E-06 |
| Silicos-it solubility (mol/l) | 9.48E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.01 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.426 |
| Logd | 3.304 |
| Logp | 4.221 |
| F (20%) | 0.003 |
| F (30%) | 0.059 |
| Mdck | 2.50E-05 |
| Ppb | 0.9406 |
| Vdss | 0.71 |
| Fu | 0.0371 |
| Cyp1a2-inh | 0.149 |
| Cyp1a2-sub | 0.406 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.222 |
| Cl | 5.413 |
| T12 | 0.161 |
| H-ht | 0.618 |
| Dili | 0.917 |
| Roa | 0.633 |
| Fdamdd | 0.954 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.079 |
| Bcf | 2.178 |
| Igc50 | 4.632 |
| Lc50 | 5.555 |
| Lc50dm | 5.809 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.128 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.304 |
| Nr-er-lbd | 0.201 |
| Nr-ppar-gamma | 0.058 |
| Sr-are | 0.808 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.173 |
| Sr-mmp | 0.657 |
| Sr-p53 | 0.751 |
| Vol | 461.854 |
| Dense | 1.031 |
| Flex | 24 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.462 |
| Fsp3 | 2.607 |
| Mce-18 | 0.458 |
| Natural product-likeness | 54.857 |
| Alarm nmr | -1.577 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |