| General Information | |
|---|---|
| ZINC ID | ZINC000045349342 |
| Molecular Weight (Da) | 462 |
| SMILES | Cc1cc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)N2CCOCC2)c1C |
| Molecular Formula | C17F6N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.816 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 3.186 |
| Activity (Ki) in nM | 776.247 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0.95886927 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.14 |
| Xlogp3 | 3.16 |
| Wlogp | 6.42 |
| Mlogp | 1.85 |
| Silicos-it log p | 3.35 |
| Consensus log p | 3.58 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 0.0191 |
| Esol solubility (mol/l) | 0.0000413 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 0.0117 |
| Ali solubility (mol/l) | 0.0000253 |
| Ali class | Moderately |
| Silicos-it logsw | -5.36 |
| Silicos-it solubility (mg/ml) | 0.00204 |
| Silicos-it solubility (mol/l) | 0.00000442 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.88 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.829 |
| Logd | 3.454 |
| Logp | 3.875 |
| F (20%) | 0.235 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.33% |
| Vdss | 2.15 |
| Fu | 2.31% |
| Cyp1a2-inh | 0.079 |
| Cyp1a2-sub | 0.181 |
| Cyp2c19-inh | 0.505 |
| Cyp2c19-sub | 0.918 |
| Cl | 4.485 |
| T12 | 0.255 |
| H-ht | 0.679 |
| Dili | 0.975 |
| Roa | 0.41 |
| Fdamdd | 0.544 |
| Skinsen | 0.327 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.96 |
| Bcf | 1.195 |
| Igc50 | 2.854 |
| Lc50 | 4.045 |
| Lc50dm | 5.665 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.332 |
| Nr-aromatase | 0.734 |
| Nr-er | 0.335 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.73 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.617 |
| Sr-p53 | 0.256 |
| Vol | 386.998 |
| Dense | 1.194 |
| Flex | 0.467 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.697 |
| Synth | 2.777 |
| Fsp3 | 0.588 |
| Mce-18 | 55.111 |
| Natural product-likeness | -1.667 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |