| General Information | |
|---|---|
| ZINC ID | ZINC000084615790 |
| Molecular Weight (Da) | 430 |
| SMILES | CCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2 |
| Molecular Formula | C19F4N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.158 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.776 |
| Activity (Ki) in nM | 104.713 |
| Polar Surface Area (PSA) | 95.67 |
| 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 | 1.00939154 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.09 |
| Xlogp3 | 4.2 |
| Wlogp | 5.6 |
| Mlogp | 2.89 |
| Silicos-it log p | 5.92 |
| Consensus log p | 4.34 |
| Esol log s | -4.91 |
| Esol solubility (mg/ml) | 5.33E-03 |
| Esol solubility (mol/l) | 1.24E-05 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 5.19E-04 |
| Ali solubility (mol/l) | 1.21E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.01 |
| Silicos-it solubility (mg/ml) | 4.19E-05 |
| Silicos-it solubility (mol/l) | 9.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 3 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.326 |
| Logd | 3.491 |
| Logp | 3.84 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | 2.32E-05 |
| Ppb | 0.979 |
| Vdss | 1.162 |
| Fu | 0.0071 |
| Cyp1a2-inh | 0.668 |
| Cyp1a2-sub | 0.755 |
| Cyp2c19-inh | 0.948 |
| Cyp2c19-sub | 0.391 |
| Cl | 3.57 |
| T12 | 0.019 |
| H-ht | 0.973 |
| Dili | 0.959 |
| Roa | 0.746 |
| Fdamdd | 0.646 |
| Skinsen | 0.234 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.578 |
| Bcf | 1.116 |
| Igc50 | 4.008 |
| Lc50 | 5.267 |
| Lc50dm | 6.669 |
| Nr-ar | 0.109 |
| Nr-ar-lbd | 0.309 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.537 |
| Nr-er-lbd | 0.632 |
| Nr-ppar-gamma | 0.961 |
| Sr-are | 0.64 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.033 |
| Sr-mmp | 0.721 |
| Sr-p53 | 0.634 |
| Vol | 384.199 |
| Dense | 1.119 |
| Flex | 18 |
| Nstereo | 0.444 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.693 |
| Fsp3 | 2.628 |
| Mce-18 | 0.368 |
| Natural product-likeness | 46.846 |
| Alarm nmr | -1.938 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |