| General Information | |
|---|---|
| ZINC ID | ZINC000095560210 |
| Molecular Weight (Da) | 456 |
| SMILES | COCC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2 |
| Molecular Formula | C21F3N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.768 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 3.15 |
| Activity (Ki) in nM | 40.738 |
| Polar Surface Area (PSA) | 104.9 |
| 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 | 0.87900435 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.15 |
| Xlogp3 | 3.67 |
| Wlogp | 5.06 |
| Mlogp | 2.41 |
| Silicos-it log p | 5.51 |
| Consensus log p | 3.96 |
| Esol log s | -4.65 |
| Esol solubility (mg/ml) | 1.02E-02 |
| Esol solubility (mol/l) | 2.23E-05 |
| Esol class | Moderately |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 1.25E-03 |
| Ali solubility (mol/l) | 2.74E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.87 |
| Silicos-it solubility (mg/ml) | 6.21E-05 |
| Silicos-it solubility (mol/l) | 1.36E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| 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 | 3 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.07 |
| Logd | 3.495 |
| Logp | 3.573 |
| F (20%) | 0.005 |
| F (30%) | 0.002 |
| Mdck | 2.08E-05 |
| Ppb | 0.9741 |
| Vdss | 1.108 |
| Fu | 0.0136 |
| Cyp1a2-inh | 0.519 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.587 |
| Cl | 1.688 |
| T12 | 0.035 |
| H-ht | 0.946 |
| Dili | 0.98 |
| Roa | 0.71 |
| Fdamdd | 0.197 |
| Skinsen | 0.139 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.435 |
| Bcf | 1.111 |
| Igc50 | 3.098 |
| Lc50 | 4.349 |
| Lc50dm | 5.096 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.37 |
| Nr-ahr | 0.941 |
| Nr-aromatase | 0.747 |
| Nr-er | 0.658 |
| Nr-er-lbd | 0.639 |
| Nr-ppar-gamma | 0.95 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.078 |
| Sr-mmp | 0.863 |
| Sr-p53 | 0.728 |
| Vol | 421.514 |
| Dense | 1.082 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.682 |
| Fsp3 | 2.78 |
| Mce-18 | 0.429 |
| Natural product-likeness | 50.6 |
| Alarm nmr | -1.692 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |