| General Information | |
|---|---|
| ZINC ID | ZINC000028954344 |
| Molecular Weight (Da) | 384 |
| SMILES | CCCn1c(C)c(C(C)(C)C)s/c1=NC(=O)c1cccc(C(F)(F)F)c1 |
| Molecular Formula | C19F3N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.83 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 6.776 |
| Activity (Ki) in nM | 45.709 |
| 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 | 0.96384751 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.79 |
| Xlogp3 | 6 |
| Wlogp | 6.48 |
| Mlogp | 4.33 |
| Silicos-it log p | 6.93 |
| Consensus log p | 5.51 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 4.61E-04 |
| Esol solubility (mol/l) | 1.20E-06 |
| Esol class | Moderately |
| Ali log s | -7.09 |
| Ali solubility (mg/ml) | 3.11E-05 |
| Ali solubility (mol/l) | 8.09E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.6 |
| Silicos-it solubility (mg/ml) | 9.61E-05 |
| Silicos-it solubility (mol/l) | 2.50E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.008 |
| Logd | 4.546 |
| Logp | 5.317 |
| F (20%) | 0.271 |
| F (30%) | 0.825 |
| Mdck | 8.70E-06 |
| Ppb | 0.9948 |
| Vdss | 2.915 |
| Fu | 0.0196 |
| Cyp1a2-inh | 0.71 |
| Cyp1a2-sub | 0.932 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.555 |
| Cl | 2.972 |
| T12 | 0.04 |
| H-ht | 0.21 |
| Dili | 0.648 |
| Roa | 0.05 |
| Fdamdd | 0.271 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.429 |
| Bcf | 1.938 |
| Igc50 | 4.009 |
| Lc50 | 5.707 |
| Lc50dm | 5.787 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.055 |
| Nr-aromatase | 0.747 |
| Nr-er | 0.62 |
| Nr-er-lbd | 0.064 |
| Nr-ppar-gamma | 0.449 |
| Sr-are | 0.608 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.03 |
| Sr-mmp | 0.834 |
| Sr-p53 | 0.028 |
| Vol | 371.744 |
| Dense | 1.033 |
| Flex | 13 |
| Nstereo | 0.462 |
| 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 | 0.705 |
| Fsp3 | 2.627 |
| Mce-18 | 0.474 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.745 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |