| General Information | |
|---|---|
| ZINC ID | ZINC000049048657 |
| Molecular Weight (Da) | 478 |
| SMILES | CN/C(=NS(=O)(=O)N1CCC(F)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C22Cl1F1N5O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.293 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.094 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 85.75 |
| 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 | 0.726 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.79 |
| Xlogp3 | 3.98 |
| Wlogp | 3.76 |
| Mlogp | 3.67 |
| Silicos-it log p | 2.93 |
| Consensus log p | 3.63 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 0.00307 |
| Esol solubility (mol/l) | 0.00000642 |
| Esol class | Moderately |
| Ali log s | -5.48 |
| Ali solubility (mg/ml) | 0.00158 |
| Ali solubility (mol/l) | 0.0000033 |
| Ali class | Moderately |
| Silicos-it logsw | -6.58 |
| Silicos-it solubility (mg/ml) | 0.000127 |
| Silicos-it solubility (mol/l) | 0.00000026 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.39 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.014 |
| Logd | 3.194 |
| Logp | 4.135 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 96.09% |
| Vdss | 1.29 |
| Fu | 8.06% |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.847 |
| Cyp2c19-inh | 0.834 |
| Cyp2c19-sub | 0.907 |
| Cl | 5.642 |
| T12 | 0.028 |
| H-ht | 0.958 |
| Dili | 0.992 |
| Roa | 0.38 |
| Fdamdd | 0.78 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.775 |
| Bcf | 1.668 |
| Igc50 | 4.835 |
| Lc50 | 6.127 |
| Lc50dm | 5.28 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.6 |
| Nr-aromatase | 0.938 |
| Nr-er | 0.311 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.757 |
| Sr-are | 0.362 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.315 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.49 |
| Vol | 446.103 |
| Dense | 1.07 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.541 |
| Synth | 3.38 |
| Fsp3 | 0.364 |
| Mce-18 | 83.2 |
| Natural product-likeness | -0.948 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |