| General Information | |
|---|---|
| ZINC ID | ZINC000040875509 |
| Molecular Weight (Da) | 389 |
| SMILES | CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C19Cl1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.326 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.639 |
| Activity (Ki) in nM | 12.882 |
| 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 | 1.19419193 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.16 |
| Ilogp | 2.15 |
| Xlogp3 | 4.65 |
| Wlogp | 4.97 |
| Mlogp | 2.78 |
| Silicos-it log p | 3.36 |
| Consensus log p | 3.58 |
| Esol log s | -5.31 |
| Esol solubility (mg/ml) | 0.00192 |
| Esol solubility (mol/l) | 0.00000494 |
| Esol class | Moderately |
| Ali log s | -6.15 |
| Ali solubility (mg/ml) | 0.000275 |
| Ali solubility (mol/l) | 0.0000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 0.0000119 |
| Silicos-it solubility (mol/l) | 3.07E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.37 |
| 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 | 2 |
| Synthetic accessibility | 2.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.97 |
| Logd | 3.196 |
| Logp | 3.606 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.28E-05 |
| Ppb | 0.9723 |
| Vdss | 0.391 |
| Fu | 0.0188 |
| Cyp1a2-inh | 0.51 |
| Cyp1a2-sub | 0.806 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.73 |
| Cl | 1.693 |
| T12 | 0.069 |
| H-ht | 0.723 |
| Dili | 0.983 |
| Roa | 0.193 |
| Fdamdd | 0.803 |
| Skinsen | 0.105 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.026 |
| Bcf | 0.781 |
| Igc50 | 3.62 |
| Lc50 | 4.26 |
| Lc50dm | 4.315 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.886 |
| Nr-aromatase | 0.555 |
| Nr-er | 0.428 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.573 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.698 |
| Sr-p53 | 0.045 |
| Vol | 369.867 |
| Dense | 1.049 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.73 |
| Synth | 2.185 |
| Fsp3 | 0.158 |
| Mce-18 | 21 |
| Natural product-likeness | -1.471 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |