| General Information | |
|---|---|
| ZINC ID | ZINC000029056169 |
| Molecular Weight (Da) | 494 |
| SMILES | CS(=O)(=O)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1 |
| Molecular Formula | C24Cl2F2N1O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.319 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 6.251 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 45.76 |
| 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 | 0.95722508 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.06 |
| Xlogp3 | 5.27 |
| Wlogp | 7.35 |
| Mlogp | 5.5 |
| Silicos-it log p | 6.46 |
| Consensus log p | 5.73 |
| Esol log s | -6.31 |
| Esol solubility (mg/ml) | 0.000241 |
| Esol solubility (mol/l) | 0.00000048 |
| Esol class | Poorly sol |
| Ali log s | -5.98 |
| Ali solubility (mg/ml) | 0.000517 |
| Ali solubility (mol/l) | 0.00000105 |
| Ali class | Moderately |
| Silicos-it logsw | -9.61 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 2.47E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.57 |
| 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 | 2 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.347 |
| Logd | 4.26 |
| Logp | 5.363 |
| F (20%) | 0.001 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 98.83% |
| Vdss | 1.095 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.655 |
| Cyp1a2-sub | 0.839 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.068 |
| Cl | 2.466 |
| T12 | 0.011 |
| H-ht | 0.809 |
| Dili | 0.977 |
| Roa | 0.414 |
| Fdamdd | 0.987 |
| Skinsen | 0.305 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.607 |
| Bcf | 2.412 |
| Igc50 | 4.906 |
| Lc50 | 5.368 |
| Lc50dm | 6.254 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.03 |
| Nr-aromatase | 0.376 |
| Nr-er | 0.058 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.66 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.688 |
| Sr-p53 | 0.012 |
| Vol | 452.713 |
| Dense | 1.089 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.428 |
| Synth | 2.601 |
| Fsp3 | 0.167 |
| Mce-18 | 55.714 |
| Natural product-likeness | -0.889 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |