| General Information | |
|---|---|
| ZINC ID | ZINC000043100779 |
| Molecular Weight (Da) | 496 |
| SMILES | CSc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.841 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.989 |
| Activity (Ki) in nM | 1071.519 |
| Polar Surface Area (PSA) | 75.46 |
| 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 | 0.851 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.38 |
| Xlogp3 | 6.75 |
| Wlogp | 5.97 |
| Mlogp | 5.21 |
| Silicos-it log p | 5.16 |
| Consensus log p | 5.5 |
| Esol log s | -7.18 |
| Esol solubility (mg/ml) | 0.000033 |
| Esol solubility (mol/l) | 6.66E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.14 |
| Ali solubility (mg/ml) | 0.00000359 |
| Ali solubility (mol/l) | 7.24E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.34 |
| Silicos-it solubility (mg/ml) | 0.00000226 |
| Silicos-it solubility (mol/l) | 4.56E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.934 |
| Logd | 4.628 |
| Logp | 5.499 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 4.88E-06 |
| Ppb | 0.9959 |
| Vdss | 0.45 |
| Fu | 0.0128 |
| Cyp1a2-inh | 0.562 |
| Cyp1a2-sub | 0.663 |
| Cyp2c19-inh | 0.854 |
| Cyp2c19-sub | 0.581 |
| Cl | 3.37 |
| T12 | 0.029 |
| H-ht | 0.671 |
| Dili | 0.956 |
| Roa | 0.225 |
| Fdamdd | 0.916 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.632 |
| Bcf | 2.705 |
| Igc50 | 4.965 |
| Lc50 | 6.048 |
| Lc50dm | 6.2 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.899 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.769 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.187 |
| Sr-are | 0.921 |
| Sr-atad5 | 0.132 |
| Sr-hse | 0.532 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.925 |
| Vol | 448.034 |
| Dense | 1.103 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.419 |
| Synth | 2.695 |
| Fsp3 | 0.273 |
| Mce-18 | 54.214 |
| Natural product-likeness | -1.368 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |