| General Information | |
|---|---|
| ZINC ID | ZINC000029048014 |
| Molecular Weight (Da) | 432 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc2n1CC1CCOCC1 |
| Molecular Formula | C22F1N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.723 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.274 |
| Activity (Ki) in nM | 0.794 |
| Polar Surface Area (PSA) | 82.46 |
| 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 | 0.87004262 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.24 |
| Xlogp3 | 3.84 |
| Wlogp | 5.63 |
| Mlogp | 2.89 |
| Silicos-it log p | 3.86 |
| Consensus log p | 3.89 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 4.57E-03 |
| Esol solubility (mol/l) | 1.06E-05 |
| Esol class | Moderately |
| Ali log s | -5.27 |
| Ali solubility (mg/ml) | 2.33E-03 |
| Ali solubility (mol/l) | 5.40E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.84 |
| Silicos-it solubility (mg/ml) | 6.22E-05 |
| Silicos-it solubility (mol/l) | 1.44E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.797 |
| Logd | 3.024 |
| Logp | 3.124 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 2.88E-05 |
| Ppb | 0.8692 |
| Vdss | 0.862 |
| Fu | 0.1326 |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.359 |
| Cyp2c19-inh | 0.823 |
| Cyp2c19-sub | 0.557 |
| Cl | 1.963 |
| T12 | 0.044 |
| H-ht | 0.923 |
| Dili | 0.976 |
| Roa | 0.087 |
| Fdamdd | 0.965 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.495 |
| Bcf | 0.713 |
| Igc50 | 3.254 |
| Lc50 | 3.21 |
| Lc50dm | 4.467 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.087 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.355 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.78 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.773 |
| Sr-p53 | 0.012 |
| Vol | 420.325 |
| Dense | 1.026 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.581 |
| Fsp3 | 2.793 |
| Mce-18 | 0.455 |
| Natural product-likeness | 60.125 |
| Alarm nmr | -1.481 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |