| General Information | |
|---|---|
| ZINC ID | ZINC000072141179 |
| Molecular Weight (Da) | 378 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CCOC(F)(F)F |
| Molecular Formula | C16F3N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.481 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 5.194 |
| Activity (Ki) in nM | 5.248 |
| Polar Surface Area (PSA) | 69.57 |
| 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 | 0.71004122 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.95 |
| Xlogp3 | 3.75 |
| Wlogp | 6.01 |
| Mlogp | 2.27 |
| Silicos-it log p | 3.25 |
| Consensus log p | 3.65 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 1.68E-02 |
| Esol solubility (mol/l) | 4.44E-05 |
| Esol class | Moderately |
| Ali log s | -4.9 |
| Ali solubility (mg/ml) | 4.73E-03 |
| Ali solubility (mol/l) | 1.25E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.39 |
| Silicos-it solubility (mg/ml) | 1.55E-03 |
| Silicos-it solubility (mol/l) | 4.08E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.95 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.565 |
| Logd | 3.105 |
| Logp | 3.171 |
| F (20%) | 0.032 |
| F (30%) | 0.003 |
| Mdck | 2.72E-05 |
| Ppb | 0.9042 |
| Vdss | 1.696 |
| Fu | 0.2576 |
| Cyp1a2-inh | 0.506 |
| Cyp1a2-sub | 0.895 |
| Cyp2c19-inh | 0.424 |
| Cyp2c19-sub | 0.746 |
| Cl | 4.006 |
| T12 | 0.132 |
| H-ht | 0.691 |
| Dili | 0.977 |
| Roa | 0.4 |
| Fdamdd | 0.728 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.826 |
| Bcf | 1.1 |
| Igc50 | 3.064 |
| Lc50 | 4.116 |
| Lc50dm | 4.415 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.059 |
| Nr-aromatase | 0.21 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.065 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.279 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.244 |
| Sr-p53 | 0.039 |
| Vol | 342.709 |
| Dense | 1.103 |
| Flex | 12 |
| Nstereo | 0.583 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 3 |
| Synth | 0.797 |
| Fsp3 | 2.657 |
| Mce-18 | 0.562 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.873 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |