| General Information | |
|---|---|
| ZINC ID | ZINC000028954347 |
| Molecular Weight (Da) | 414 |
| SMILES | CCOCCn1c(C)c(C(C)(C)C)s/c1=NC(=O)c1cccc(C(F)(F)F)c1 |
| Molecular Formula | C20F3N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.349 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.121 |
| Activity (Ki) in nM | 1.995 |
| 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 | 0.94120955 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.26 |
| Xlogp3 | 5.32 |
| Wlogp | 6.1 |
| Mlogp | 3.7 |
| Silicos-it log p | 6.9 |
| Consensus log p | 5.26 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 0.00124 |
| Esol solubility (mol/l) | 0.00000299 |
| Esol class | Moderately |
| Ali log s | -6.58 |
| Ali solubility (mg/ml) | 0.000109 |
| Ali solubility (mol/l) | 0.00000026 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.72 |
| Silicos-it solubility (mg/ml) | 0.0000788 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.05 |
| Lipinski number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.52 |
| Logd | 4.256 |
| Logp | 4.737 |
| F (20%) | 0.022 |
| F (30%) | 0.016 |
| Mdck | 1.10E-05 |
| Ppb | 0.9879 |
| Vdss | 1.069 |
| Fu | 0.0142 |
| Cyp1a2-inh | 0.678 |
| Cyp1a2-sub | 0.818 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.454 |
| Cl | 4.552 |
| T12 | 0.054 |
| H-ht | 0.199 |
| Dili | 0.805 |
| Roa | 0.036 |
| Fdamdd | 0.174 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.509 |
| Bcf | 1.733 |
| Igc50 | 3.475 |
| Lc50 | 5.411 |
| Lc50dm | 5.671 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.847 |
| Nr-er | 0.641 |
| Nr-er-lbd | 0.076 |
| Nr-ppar-gamma | 0.191 |
| Sr-are | 0.65 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.758 |
| Sr-p53 | 0.016 |
| Vol | 397.83 |
| Dense | 1.041 |
| Flex | 0.615 |
| 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 | 0.65 |
| Synth | 2.706 |
| Fsp3 | 0.5 |
| Mce-18 | 19 |
| Natural product-likeness | -1.831 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |