| General Information | |
|---|---|
| ZINC ID | ZINC000049761870 |
| Molecular Weight (Da) | 603 |
| SMILES | COc1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N2CCC3(CC2)C[C@@H]3NS(=O)(=O)C(F)(F)F)cc1 |
| Molecular Formula | C21Cl1F3N2O7S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.872 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| LogP | 4.258 |
| Activity (Ki) in nM | 0.646 |
| Polar Surface Area (PSA) | 152.06 |
| 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 | 0.85062265 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.1 |
| Xlogp3 | 3.58 |
| Wlogp | 7.29 |
| Mlogp | 1.82 |
| Silicos-it log p | 1.63 |
| Consensus log p | 3.48 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 1.71E-03 |
| Esol solubility (mol/l) | 2.84E-06 |
| Esol class | Moderately |
| Ali log s | -6.46 |
| Ali solubility (mg/ml) | 2.09E-04 |
| Ali solubility (mol/l) | 3.47E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.1 |
| Silicos-it solubility (mg/ml) | 4.80E-05 |
| Silicos-it solubility (mol/l) | 7.96E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.44 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.555 |
| Logd | 3.366 |
| Logp | 4.564 |
| F (20%) | 0.004 |
| F (30%) | 0.012 |
| Mdck | 5.73E-05 |
| Ppb | 0.9789 |
| Vdss | 0.439 |
| Fu | 0.0128 |
| Cyp1a2-inh | 0.166 |
| Cyp1a2-sub | 0.558 |
| Cyp2c19-inh | 0.624 |
| Cyp2c19-sub | 0.884 |
| Cl | 2.125 |
| T12 | 0.017 |
| H-ht | 0.947 |
| Dili | 0.996 |
| Roa | 0.044 |
| Fdamdd | 0.984 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.948 |
| Bcf | 0.253 |
| Igc50 | 3.489 |
| Lc50 | 3.585 |
| Lc50dm | 4.838 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.078 |
| Nr-aromatase | 0.451 |
| Nr-er | 0.198 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.714 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.773 |
| Sr-p53 | 0.008 |
| Vol | 494.193 |
| Dense | 1.218 |
| Flex | 27 |
| Nstereo | 0.296 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.516 |
| Fsp3 | 3.847 |
| Mce-18 | 0.429 |
| Natural product-likeness | 151.867 |
| Alarm nmr | -1.089 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |