| General Information | |
|---|---|
| ZINC ID | ZINC000073197521 |
| Molecular Weight (Da) | 542 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C(=O)C(F)(F)F)CC1 |
| Molecular Formula | C23F6N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.785 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 5.46 |
| Activity (Ki) in nM | 22.909 |
| Polar Surface Area (PSA) | 80.65 |
| 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 | 0.67968052 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.35 |
| Xlogp3 | 5.5 |
| Wlogp | 8.47 |
| Mlogp | 3.64 |
| Silicos-it log p | 4.9 |
| Consensus log p | 5.17 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 3.52E-04 |
| Esol solubility (mol/l) | 6.49E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 6.05E-05 |
| Ali solubility (mol/l) | 1.12E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.83 |
| Silicos-it solubility (mg/ml) | 8.05E-05 |
| Silicos-it solubility (mol/l) | 1.49E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.649 |
| Logd | 3.393 |
| Logp | 3.807 |
| F (20%) | 0.003 |
| F (30%) | 0.198 |
| Mdck | 1.05E-05 |
| Ppb | 0.9437 |
| Vdss | 2.533 |
| Fu | 0.0433 |
| Cyp1a2-inh | 0.102 |
| Cyp1a2-sub | 0.913 |
| Cyp2c19-inh | 0.705 |
| Cyp2c19-sub | 0.859 |
| Cl | 3.946 |
| T12 | 0.011 |
| H-ht | 0.965 |
| Dili | 0.856 |
| Roa | 0.885 |
| Fdamdd | 0.941 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.921 |
| Bcf | 1.079 |
| Igc50 | 3.765 |
| Lc50 | 5.06 |
| Lc50dm | 6.282 |
| Nr-ar | 0.056 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.041 |
| Nr-aromatase | 0.558 |
| Nr-er | 0.299 |
| Nr-er-lbd | 0.079 |
| Nr-ppar-gamma | 0.06 |
| Sr-are | 0.759 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.04 |
| Sr-mmp | 0.353 |
| Sr-p53 | 0.285 |
| Vol | 481.788 |
| Dense | 1.123 |
| Flex | 19 |
| Nstereo | 0.526 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 3 |
| Synth | 0.469 |
| Fsp3 | 2.944 |
| Mce-18 | 0.652 |
| Natural product-likeness | 65.632 |
| Alarm nmr | -1.711 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |