| General Information | |
|---|---|
| ZINC ID | ZINC000040394341 |
| Molecular Weight (Da) | 457 |
| SMILES | CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl |
| Molecular Formula | C20Cl1F3N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.299 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.581 |
| Activity (Ki) in nM | 19.055 |
| Polar Surface Area (PSA) | 84.51 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.03101611 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.2 |
| Ilogp | 2.46 |
| Xlogp3 | 4.98 |
| Wlogp | 7.14 |
| Mlogp | 3.6 |
| Silicos-it log p | 4.47 |
| Consensus log p | 4.53 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 0.00071 |
| Esol solubility (mol/l) | 0.00000155 |
| Esol class | Moderately |
| Ali log s | -6.49 |
| Ali solubility (mg/ml) | 0.000147 |
| Ali solubility (mol/l) | 0.00000032 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.34 |
| Silicos-it solubility (mg/ml) | 0.0000021 |
| Silicos-it solubility (mol/l) | 4.60E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.668 |
| Logd | 3.531 |
| Logp | 4.198 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 1.89E-05 |
| Ppb | 0.9798 |
| Vdss | 2.721 |
| Fu | 0.0144 |
| Cyp1a2-inh | 0.432 |
| Cyp1a2-sub | 0.818 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.677 |
| Cl | 2.377 |
| T12 | 0.05 |
| H-ht | 0.713 |
| Dili | 0.976 |
| Roa | 0.199 |
| Fdamdd | 0.891 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.474 |
| Bcf | 1.364 |
| Igc50 | 4.018 |
| Lc50 | 5.082 |
| Lc50dm | 5.664 |
| Nr-ar | 0.325 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.819 |
| Nr-aromatase | 0.922 |
| Nr-er | 0.459 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.244 |
| Sr-are | 0.8 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.834 |
| Sr-p53 | 0.498 |
| Vol | 405.366 |
| Dense | 1.125 |
| Flex | 0.3 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 2 |
| Qed | 0.592 |
| Synth | 2.504 |
| Fsp3 | 0.2 |
| Mce-18 | 25 |
| Natural product-likeness | -1.659 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |