| General Information | |
|---|---|
| ZINC ID | ZINC000040881300 |
| Molecular Weight (Da) | 407 |
| SMILES | CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1Cl |
| Molecular Formula | C19Cl1F1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.542 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.845 |
| Activity (Ki) in nM | 104.713 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.12542975 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.16 |
| Ilogp | 2.8 |
| Xlogp3 | 4.2 |
| Wlogp | 5.53 |
| Mlogp | 3.16 |
| Silicos-it log p | 3.79 |
| Consensus log p | 3.9 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 3.11E-03 |
| Esol solubility (mol/l) | 7.64E-06 |
| Esol class | Moderately |
| Ali log s | -5.68 |
| Ali solubility (mg/ml) | 8.42E-04 |
| Ali solubility (mol/l) | 2.07E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.78 |
| Silicos-it solubility (mg/ml) | 6.80E-06 |
| Silicos-it solubility (mol/l) | 1.67E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| 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 | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.736 |
| Logd | 3.153 |
| Logp | 3.508 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.87E-05 |
| Ppb | 0.973 |
| Vdss | 0.46 |
| Fu | 0.0225 |
| Cyp1a2-inh | 0.519 |
| Cyp1a2-sub | 0.735 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.622 |
| Cl | 2.242 |
| T12 | 0.071 |
| H-ht | 0.736 |
| Dili | 0.977 |
| Roa | 0.223 |
| Fdamdd | 0.932 |
| Skinsen | 0.128 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.048 |
| Bcf | 1.099 |
| Igc50 | 3.712 |
| Lc50 | 4.535 |
| Lc50dm | 5.287 |
| Nr-ar | 0.133 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.866 |
| Nr-aromatase | 0.855 |
| Nr-er | 0.194 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.096 |
| Sr-are | 0.64 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.665 |
| Sr-p53 | 0.091 |
| Vol | 375.935 |
| Dense | 1.08 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.658 |
| Fsp3 | 2.385 |
| Mce-18 | 0.158 |
| Natural product-likeness | 22 |
| Alarm nmr | -1.791 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |