| General Information | |
|---|---|
| ZINC ID | ZINC000049762220 |
| Molecular Weight (Da) | 607 |
| SMILES | CCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1 |
| Molecular Formula | C21Cl1F4N2O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.288 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 5.319 |
| Activity (Ki) in nM | 0.2 |
| Polar Surface Area (PSA) | 142.83 |
| 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 | 0.90846657 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 2.62 |
| Xlogp3 | 4.41 |
| Wlogp | 8.47 |
| Mlogp | 2.7 |
| Silicos-it log p | 2.84 |
| Consensus log p | 4.21 |
| Esol log s | -6.03 |
| Esol solubility (mg/ml) | 5.69E-04 |
| Esol solubility (mol/l) | 9.37E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.13 |
| Ali solubility (mg/ml) | 4.53E-05 |
| Ali solubility (mol/l) | 7.47E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 4.58E-06 |
| Silicos-it solubility (mol/l) | 7.55E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.87 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.11 |
| Logd | 3.628 |
| Logp | 4.817 |
| F (20%) | 0.002 |
| F (30%) | 0.013 |
| Mdck | 4.10E-05 |
| Ppb | 0.9781 |
| Vdss | 0.467 |
| Fu | 0.0172 |
| Cyp1a2-inh | 0.239 |
| Cyp1a2-sub | 0.649 |
| Cyp2c19-inh | 0.81 |
| Cyp2c19-sub | 0.714 |
| Cl | 1.457 |
| T12 | 0.014 |
| H-ht | 0.972 |
| Dili | 0.994 |
| Roa | 0.245 |
| Fdamdd | 0.985 |
| Skinsen | 0.014 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.915 |
| Bcf | 0.231 |
| Igc50 | 2.818 |
| Lc50 | 3.774 |
| Lc50dm | 5.069 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.083 |
| Nr-aromatase | 0.225 |
| Nr-er | 0.095 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.768 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.624 |
| Sr-p53 | 0.004 |
| Vol | 500.027 |
| Dense | 1.212 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.455 |
| Fsp3 | 3.003 |
| Mce-18 | 0.429 |
| Natural product-likeness | 70 |
| Alarm nmr | -1.34 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |