| General Information | |
|---|---|
| ZINC ID | ZINC000029048147 |
| Molecular Weight (Da) | 420 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)c3nccs3)ccc2n1CC1CCOCC1 |
| Molecular Formula | C20N3O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.34 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.65 |
| Activity (Ki) in nM | 0.794 |
| Polar Surface Area (PSA) | 110.7 |
| 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 | 0.88109546 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.41 |
| Xlogp3 | 3.84 |
| Wlogp | 5.13 |
| Mlogp | 2.11 |
| Silicos-it log p | 4.07 |
| Consensus log p | 3.71 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 5.28E-03 |
| Esol solubility (mol/l) | 1.26E-05 |
| Esol class | Moderately |
| Ali log s | -5.86 |
| Ali solubility (mg/ml) | 5.78E-04 |
| Ali solubility (mol/l) | 1.38E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.84 |
| Silicos-it solubility (mg/ml) | 6.04E-04 |
| Silicos-it solubility (mol/l) | 1.44E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.13 |
| 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 | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.478 |
| Logd | 3.163 |
| Logp | 3.658 |
| F (20%) | 0.011 |
| F (30%) | 0.009 |
| Mdck | 2.83E-05 |
| Ppb | 0.9525 |
| Vdss | 0.875 |
| Fu | 0.0374 |
| Cyp1a2-inh | 0.423 |
| Cyp1a2-sub | 0.409 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.553 |
| Cl | 2.375 |
| T12 | 0.055 |
| H-ht | 0.536 |
| Dili | 0.981 |
| Roa | 0.059 |
| Fdamdd | 0.962 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.88 |
| Bcf | 0.464 |
| Igc50 | 2.38 |
| Lc50 | 3.15 |
| Lc50dm | 3.943 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.137 |
| Nr-aromatase | 0.194 |
| Nr-er | 0.52 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.845 |
| Sr-are | 0.809 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.858 |
| Sr-p53 | 0.004 |
| Vol | 400.811 |
| Dense | 1.046 |
| 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 | 0.638 |
| Fsp3 | 2.846 |
| Mce-18 | 0.5 |
| Natural product-likeness | 58.333 |
| Alarm nmr | -1.7 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |