| General Information | |
|---|---|
| ZINC ID | ZINC000095562517 |
| Molecular Weight (Da) | 372 |
| SMILES | C[C@@H]1OCc2sc(NC(=O)CC(C)(C)C)c(C(=O)N3CC(F)(F)C3)c21 |
| Molecular Formula | C17F2N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.034 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 2.245 |
| Activity (Ki) in nM | 6.026 |
| Polar Surface Area (PSA) | 86.88 |
| 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 | 0.64075905 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.31 |
| Xlogp3 | 2.89 |
| Wlogp | 3.6 |
| Mlogp | 1.92 |
| Silicos-it log p | 4.4 |
| Consensus log p | 3.22 |
| Esol log s | -3.72 |
| Esol solubility (mg/ml) | 0.0707 |
| Esol solubility (mol/l) | 0.00019 |
| Esol class | Soluble |
| Ali log s | -4.37 |
| Ali solubility (mg/ml) | 0.0157 |
| Ali solubility (mol/l) | 0.0000422 |
| Ali class | Moderately |
| Silicos-it logsw | -4.34 |
| Silicos-it solubility (mg/ml) | 0.0171 |
| Silicos-it solubility (mol/l) | 0.000046 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.52 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 4.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.728 |
| Logd | 2.836 |
| Logp | 2.623 |
| F (20%) | 0.007 |
| F (30%) | 0.002 |
| Mdck | 1.51E-05 |
| Ppb | 0.9174 |
| Vdss | 1.111 |
| Fu | 0.1483 |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.154 |
| Cyp2c19-inh | 0.522 |
| Cyp2c19-sub | 0.868 |
| Cl | 3.162 |
| T12 | 0.08 |
| H-ht | 0.954 |
| Dili | 0.704 |
| Roa | 0.803 |
| Fdamdd | 0.608 |
| Skinsen | 0.428 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.581 |
| Bcf | 1.233 |
| Igc50 | 3.259 |
| Lc50 | 4.126 |
| Lc50dm | 4.853 |
| Nr-ar | 0.526 |
| Nr-ar-lbd | 0.58 |
| Nr-ahr | 0.875 |
| Nr-aromatase | 0.697 |
| Nr-er | 0.211 |
| Nr-er-lbd | 0.64 |
| Nr-ppar-gamma | 0.951 |
| Sr-are | 0.162 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.084 |
| Sr-mmp | 0.858 |
| Sr-p53 | 0.674 |
| Vol | 345.381 |
| Dense | 1.077 |
| Flex | 0.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.878 |
| Synth | 3.567 |
| Fsp3 | 0.647 |
| Mce-18 | 77.214 |
| Natural product-likeness | -1.297 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |