| General Information | |
|---|---|
| ZINC ID | ZINC000029046812 |
| Molecular Weight (Da) | 443 |
| SMILES | CCOc1ccc(Cc2nc3cc(S(=O)(=O)CC)ccc3n2CC2CCOCC2)cc1 |
| Molecular Formula | C24N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.166 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 4.093 |
| Activity (Ki) in nM | 3.981 |
| 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 | 0.56004929 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.51 |
| Xlogp3 | 3.87 |
| Wlogp | 5.33 |
| Mlogp | 2.94 |
| Silicos-it log p | 4.39 |
| Consensus log p | 4.01 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 6.22E-03 |
| Esol solubility (mol/l) | 1.41E-05 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 2.66E-03 |
| Ali solubility (mol/l) | 6.00E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.44 |
| Silicos-it solubility (mg/ml) | 1.60E-05 |
| Silicos-it solubility (mol/l) | 3.61E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| 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 | 3 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.451 |
| Logd | 2.869 |
| Logp | 3.385 |
| F (20%) | 0.005 |
| F (30%) | 0.099 |
| Mdck | 2.62E-05 |
| Ppb | 0.8564 |
| Vdss | 0.759 |
| Fu | 0.0861 |
| Cyp1a2-inh | 0.083 |
| Cyp1a2-sub | 0.287 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.296 |
| Cl | 5.962 |
| T12 | 0.135 |
| H-ht | 0.65 |
| Dili | 0.937 |
| Roa | 0.59 |
| Fdamdd | 0.939 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.064 |
| Bcf | 1.509 |
| Igc50 | 4.229 |
| Lc50 | 4.993 |
| Lc50dm | 5.418 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.081 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.339 |
| Nr-er-lbd | 0.15 |
| Nr-ppar-gamma | 0.044 |
| Sr-are | 0.765 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.317 |
| Sr-mmp | 0.559 |
| Sr-p53 | 0.431 |
| Vol | 446.643 |
| Dense | 0.99 |
| Flex | 24 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.522 |
| Fsp3 | 2.443 |
| Mce-18 | 0.458 |
| Natural product-likeness | 52.571 |
| Alarm nmr | -1.698 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |