| General Information | |
|---|---|
| ZINC ID | ZINC000029048020 |
| Molecular Weight (Da) | 403 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)c3ccco3)ccc2n1CC1CCOCC1 |
| Molecular Formula | C21N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.606 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.116 |
| Activity (Ki) in nM | 0.398 |
| Polar Surface Area (PSA) | 82.71 |
| 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 | 0.87368989 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.24 |
| Xlogp3 | 3.87 |
| Wlogp | 5.27 |
| Mlogp | 2.34 |
| Silicos-it log p | 3.38 |
| Consensus log p | 3.62 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 6.18E-03 |
| Esol solubility (mol/l) | 1.54E-05 |
| Esol class | Moderately |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 2.00E-03 |
| Ali solubility (mol/l) | 4.97E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 2.70E-04 |
| Silicos-it solubility (mol/l) | 6.70E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.01 |
| 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 | 2 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.263 |
| Logd | 3.257 |
| Logp | 3.41 |
| F (20%) | 0.004 |
| F (30%) | 0.005 |
| Mdck | 2.70E-05 |
| Ppb | 0.9642 |
| Vdss | 0.746 |
| Fu | 0.0305 |
| Cyp1a2-inh | 0.162 |
| Cyp1a2-sub | 0.184 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.556 |
| Cl | 4.84 |
| T12 | 0.09 |
| H-ht | 0.689 |
| Dili | 0.976 |
| Roa | 0.767 |
| Fdamdd | 0.948 |
| Skinsen | 0.016 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.644 |
| Bcf | 0.605 |
| Igc50 | 2.889 |
| Lc50 | 3.576 |
| Lc50dm | 4.057 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.084 |
| Nr-aromatase | 0.478 |
| Nr-er | 0.376 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.701 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.113 |
| Sr-mmp | 0.688 |
| Sr-p53 | 0.005 |
| Vol | 397.391 |
| Dense | 1.012 |
| Flex | 23 |
| Nstereo | 0.217 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.654 |
| Fsp3 | 2.792 |
| Mce-18 | 0.476 |
| Natural product-likeness | 58.065 |
| Alarm nmr | -1.431 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |