| General Information | |
|---|---|
| ZINC ID | ZINC000029046304 |
| Molecular Weight (Da) | 486 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)C(F)(F)c3ccc(C#N)cc3)ccc2n1CC1CCCCC1 |
| Molecular Formula | C26F2N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.239 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 7.474 |
| Activity (Ki) in nM | 1.585 |
| Polar Surface Area (PSA) | 84.13 |
| 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 | 0.93315625 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.65 |
| Xlogp3 | 6.64 |
| Wlogp | 8.12 |
| Mlogp | 4.3 |
| Silicos-it log p | 5.36 |
| Consensus log p | 5.61 |
| Esol log s | -6.96 |
| Esol solubility (mg/ml) | 5.27E-05 |
| Esol solubility (mol/l) | 1.09E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.21 |
| Ali solubility (mg/ml) | 3.01E-06 |
| Ali solubility (mol/l) | 6.19E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.11 |
| Silicos-it solubility (mg/ml) | 3.77E-06 |
| Silicos-it solubility (mol/l) | 7.76E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.55 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.413 |
| Logd | 4.497 |
| Logp | 6.107 |
| F (20%) | 0.045 |
| F (30%) | 0.236 |
| Mdck | 1.28E-05 |
| Ppb | 0.9891 |
| Vdss | 0.967 |
| Fu | 0.0042 |
| Cyp1a2-inh | 0.122 |
| Cyp1a2-sub | 0.513 |
| Cyp2c19-inh | 0.766 |
| Cyp2c19-sub | 0.112 |
| Cl | 5.643 |
| T12 | 0.008 |
| H-ht | 0.729 |
| Dili | 0.884 |
| Roa | 0.583 |
| Fdamdd | 0.952 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.92 |
| Bcf | 2.321 |
| Igc50 | 5.137 |
| Lc50 | 6.281 |
| Lc50dm | 6.21 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.108 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.571 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.114 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.2 |
| Sr-mmp | 0.883 |
| Sr-p53 | 0.349 |
| Vol | 481.513 |
| Dense | 1.008 |
| Flex | 25 |
| Nstereo | 0.24 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 4 |
| Synth | 0.424 |
| Fsp3 | 2.865 |
| Mce-18 | 0.462 |
| Natural product-likeness | 67.158 |
| Alarm nmr | -1.435 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |