| General Information | |
|---|---|
| ZINC ID | ZINC000040395821 |
| Molecular Weight (Da) | 456 |
| SMILES | CC(C)(C(=O)Nc1ccc(Cl)cc1OC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C17Cl2F3N1O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.783 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 6.237 |
| Activity (Ki) in nM | 1621.81 |
| Polar Surface Area (PSA) | 80.85 |
| 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 | 1.00941383 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.35 |
| Xlogp3 | 5.64 |
| Wlogp | 7.23 |
| Mlogp | 3.74 |
| Silicos-it log p | 4.19 |
| Consensus log p | 4.83 |
| Esol log s | -6.08 |
| Esol solubility (mg/ml) | 3.82E-04 |
| Esol solubility (mol/l) | 8.37E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.1 |
| Ali solubility (mg/ml) | 3.61E-05 |
| Ali solubility (mol/l) | 7.91E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.39 |
| Silicos-it solubility (mg/ml) | 1.85E-05 |
| Silicos-it solubility (mol/l) | 4.06E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| 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 | 2 |
| Synthetic accessibility | 2.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.442 |
| Logd | 3.871 |
| Logp | 5.068 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.74E-05 |
| Ppb | 1 |
| Vdss | 3.738 |
| Fu | 0.0135 |
| Cyp1a2-inh | 0.466 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.957 |
| Cyp2c19-sub | 0.791 |
| Cl | 3.31 |
| T12 | 0.039 |
| H-ht | 0.956 |
| Dili | 0.986 |
| Roa | 0.574 |
| Fdamdd | 0.424 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.148 |
| Bcf | 1.56 |
| Igc50 | 3.943 |
| Lc50 | 4.927 |
| Lc50dm | 5.532 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.642 |
| Nr-er | 0.232 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.433 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.626 |
| Sr-p53 | 0.033 |
| Vol | 380.312 |
| Dense | 1.196 |
| Flex | 15 |
| Nstereo | 0.467 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 3 |
| Qed | 2 |
| Synth | 0.681 |
| Fsp3 | 2.381 |
| Mce-18 | 0.235 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.354 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Rejected |
| Goldentriangle | Rejected |