| General Information | |
|---|---|
| ZINC ID | ZINC000028954345 |
| Molecular Weight (Da) | 400 |
| SMILES | COCCn1c(C)c(C(C)(C)C)s/c1=NC(=O)c1cccc(C(F)(F)F)c1 |
| Molecular Formula | C19F3N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.601 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.772 |
| Activity (Ki) in nM | 5.623 |
| Polar Surface Area (PSA) | 71.83 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.86564707 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.68 |
| Xlogp3 | 4.95 |
| Wlogp | 5.71 |
| Mlogp | 3.48 |
| Silicos-it log p | 6.49 |
| Consensus log p | 4.86 |
| Esol log s | -5.28 |
| Esol solubility (mg/ml) | 0.0021 |
| Esol solubility (mol/l) | 0.00000524 |
| Esol class | Moderately |
| Ali log s | -6.2 |
| Ali solubility (mg/ml) | 0.000255 |
| Ali solubility (mol/l) | 0.00000063 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.33 |
| Silicos-it solubility (mg/ml) | 0.000188 |
| Silicos-it solubility (mol/l) | 0.00000046 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.272 |
| Logd | 3.905 |
| Logp | 4.423 |
| F (20%) | 0.536 |
| F (30%) | 0.237 |
| Mdck | 1.08E-05 |
| Ppb | 0.9797 |
| Vdss | 1.59 |
| Fu | 0.0256 |
| Cyp1a2-inh | 0.77 |
| Cyp1a2-sub | 0.91 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.582 |
| Cl | 3.952 |
| T12 | 0.061 |
| H-ht | 0.19 |
| Dili | 0.708 |
| Roa | 0.048 |
| Fdamdd | 0.132 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.679 |
| Bcf | 1.6 |
| Igc50 | 3.332 |
| Lc50 | 5.249 |
| Lc50dm | 5.661 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.031 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.542 |
| Nr-er-lbd | 0.079 |
| Nr-ppar-gamma | 0.116 |
| Sr-are | 0.608 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.733 |
| Sr-p53 | 0.034 |
| Vol | 380.534 |
| Dense | 1.052 |
| Flex | 0.538 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.755 |
| Synth | 2.661 |
| Fsp3 | 0.474 |
| Mce-18 | 19 |
| Natural product-likeness | -1.821 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |