| General Information | |
|---|---|
| ZINC ID | ZINC000029046294 |
| Molecular Weight (Da) | 411 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)c3ccccc3)ccc2n1CC1CCCCC1 |
| Molecular Formula | C24N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.101 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 6.605 |
| Activity (Ki) in nM | 1.202 |
| Polar Surface Area (PSA) | 60.34 |
| 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 | 0.96308016 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.77 |
| Xlogp3 | 6.25 |
| Wlogp | 6.83 |
| Mlogp | 4.59 |
| Silicos-it log p | 4.64 |
| Consensus log p | 5.22 |
| Esol log s | -6.38 |
| Esol solubility (mg/ml) | 1.73E-04 |
| Esol solubility (mol/l) | 4.21E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.3 |
| Ali solubility (mg/ml) | 2.04E-05 |
| Ali solubility (mol/l) | 4.97E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.49 |
| Silicos-it solubility (mg/ml) | 1.32E-05 |
| Silicos-it solubility (mol/l) | 3.22E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.675 |
| Logd | 4.49 |
| Logp | 5.952 |
| F (20%) | 0.469 |
| F (30%) | 0.288 |
| Mdck | 1.87E-05 |
| Ppb | 0.9788 |
| Vdss | 0.941 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.13 |
| Cyp1a2-sub | 0.764 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.498 |
| Cl | 1.673 |
| T12 | 0.019 |
| H-ht | 0.667 |
| Dili | 0.973 |
| Roa | 0.218 |
| Fdamdd | 0.953 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.79 |
| Bcf | 1.191 |
| Igc50 | 4.849 |
| Lc50 | 4.764 |
| Lc50dm | 4.519 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.072 |
| Nr-aromatase | 0.71 |
| Nr-er | 0.566 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.757 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.1 |
| Sr-mmp | 0.912 |
| Sr-p53 | 0.007 |
| Vol | 429.062 |
| Dense | 0.956 |
| Flex | 24 |
| Nstereo | 0.208 |
| 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 | 0.55 |
| Fsp3 | 2.323 |
| Mce-18 | 0.458 |
| Natural product-likeness | 58.571 |
| Alarm nmr | -1.421 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |