| General Information | |
|---|---|
| ZINC ID | ZINC000095561957 |
| Molecular Weight (Da) | 474 |
| SMILES | COCC(C)(C)NC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2 |
| Molecular Formula | C21F4N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.985 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 3.355 |
| Activity (Ki) in nM | 74.131 |
| 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 | 0.82052016 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.14 |
| Xlogp3 | 3.78 |
| Wlogp | 5.62 |
| Mlogp | 2.52 |
| Silicos-it log p | 5.95 |
| Consensus log p | 4.2 |
| Esol log s | -4.82 |
| Esol solubility (mg/ml) | 7.12E-03 |
| Esol solubility (mol/l) | 1.50E-05 |
| Esol class | Moderately |
| Ali log s | -5.68 |
| Ali solubility (mg/ml) | 9.99E-04 |
| Ali solubility (mol/l) | 2.11E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.13 |
| Silicos-it solubility (mg/ml) | 3.55E-05 |
| Silicos-it solubility (mol/l) | 7.48E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.51 |
| 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 | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.439 |
| Logd | 3.443 |
| Logp | 3.545 |
| F (20%) | 0.005 |
| F (30%) | 0.002 |
| Mdck | 2.22E-05 |
| Ppb | 0.9776 |
| Vdss | 1.265 |
| Fu | 0.0137 |
| Cyp1a2-inh | 0.486 |
| Cyp1a2-sub | 0.959 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.594 |
| Cl | 1.935 |
| T12 | 0.02 |
| H-ht | 0.974 |
| Dili | 0.977 |
| Roa | 0.704 |
| Fdamdd | 0.535 |
| Skinsen | 0.125 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.653 |
| Bcf | 1.156 |
| Igc50 | 3.483 |
| Lc50 | 4.614 |
| Lc50dm | 6.606 |
| Nr-ar | 0.068 |
| Nr-ar-lbd | 0.451 |
| Nr-ahr | 0.937 |
| Nr-aromatase | 0.842 |
| Nr-er | 0.52 |
| Nr-er-lbd | 0.592 |
| Nr-ppar-gamma | 0.947 |
| Sr-are | 0.741 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.047 |
| Sr-mmp | 0.836 |
| Sr-p53 | 0.687 |
| Vol | 427.581 |
| Dense | 1.109 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.609 |
| Fsp3 | 2.924 |
| Mce-18 | 0.429 |
| Natural product-likeness | 52.8 |
| Alarm nmr | -1.787 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |