| General Information | |
|---|---|
| ZINC ID | ZINC000068106869 |
| Molecular Weight (Da) | 407 |
| SMILES | CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1 |
| Molecular Formula | C20Cl1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.102 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.67 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 67.76 |
| 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 | 0.80970472 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.31 |
| Xlogp3 | 2.62 |
| Wlogp | 3.83 |
| Mlogp | 2.79 |
| Silicos-it log p | 3.4 |
| Consensus log p | 3.19 |
| Esol log s | -4.08 |
| Esol solubility (mg/ml) | 3.40E-02 |
| Esol solubility (mol/l) | 8.35E-05 |
| Esol class | Moderately |
| Ali log s | -3.69 |
| Ali solubility (mg/ml) | 8.25E-02 |
| Ali solubility (mol/l) | 2.03E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.92 |
| Silicos-it solubility (mg/ml) | 4.91E-04 |
| Silicos-it solubility (mol/l) | 1.21E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.81 |
| Logd | 3.541 |
| Logp | 4.274 |
| F (20%) | 0.003 |
| F (30%) | 0.035 |
| Mdck | 2.59E-05 |
| Ppb | 0.9466 |
| Vdss | 0.478 |
| Fu | 0.0418 |
| Cyp1a2-inh | 0.808 |
| Cyp1a2-sub | 0.684 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.136 |
| Cl | 6.51 |
| T12 | 0.057 |
| H-ht | 0.924 |
| Dili | 0.887 |
| Roa | 0.156 |
| Fdamdd | 0.903 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.32 |
| Bcf | 2.487 |
| Igc50 | 4.852 |
| Lc50 | 6.018 |
| Lc50dm | 5.539 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.532 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.082 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.149 |
| Sr-are | 0.7 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.83 |
| Sr-mmp | 0.416 |
| Sr-p53 | 0.653 |
| Vol | 386.516 |
| Dense | 1.051 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.782 |
| Fsp3 | 2.567 |
| Mce-18 | 0.45 |
| Natural product-likeness | 59.586 |
| Alarm nmr | -1.402 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |