| General Information | |
|---|---|
| ZINC ID | ZINC000028954340 |
| Molecular Weight (Da) | 356 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NC(=O)c2cccc(C(F)(F)F)c2)n1C |
| Molecular Formula | C17F3N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.558 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 5.903 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 62.6 |
| 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 | 0.97842848 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.79 |
| Xlogp3 | 5.1 |
| Wlogp | 5.6 |
| Mlogp | 3.47 |
| Silicos-it log p | 6.13 |
| Consensus log p | 4.82 |
| Esol log s | -5.34 |
| Esol solubility (mg/ml) | 1.64E-03 |
| Esol solubility (mol/l) | 4.59E-06 |
| Esol class | Moderately |
| Ali log s | -6.16 |
| Ali solubility (mg/ml) | 2.48E-04 |
| Ali solubility (mol/l) | 6.95E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.81 |
| Silicos-it solubility (mg/ml) | 5.47E-04 |
| Silicos-it solubility (mol/l) | 1.53E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.348 |
| Logd | 4.109 |
| Logp | 4.535 |
| F (20%) | 0.011 |
| F (30%) | 0.376 |
| Mdck | 1.01E-05 |
| Ppb | 0.9849 |
| Vdss | 3.299 |
| Fu | 0.021 |
| Cyp1a2-inh | 0.884 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.811 |
| Cl | 3.134 |
| T12 | 0.075 |
| H-ht | 0.24 |
| Dili | 0.569 |
| Roa | 0.075 |
| Fdamdd | 0.091 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.489 |
| Bcf | 1.628 |
| Igc50 | 3.561 |
| Lc50 | 5.173 |
| Lc50dm | 5.792 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.03 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.303 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.104 |
| Sr-are | 0.412 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.781 |
| Sr-p53 | 0.008 |
| Vol | 337.152 |
| Dense | 1.056 |
| Flex | 13 |
| Nstereo | 0.308 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.743 |
| Fsp3 | 2.621 |
| Mce-18 | 0.412 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.631 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |