| General Information | |
|---|---|
| ZINC ID | ZINC000028876347 |
| Molecular Weight (Da) | 459 |
| SMILES | O=C(NN1CCCCC1)C1=NS(=O)(=O)N(Cc2ccccc2)C(c2ccc(Cl)cc2)=C1 |
| Molecular Formula | C22Cl1N4O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.701 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 3.293 |
| Activity (Ki) in nM | 120.226 |
| Polar Surface Area (PSA) | 90.46 |
| 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 | 0.91807329 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.84 |
| Xlogp3 | 3.69 |
| Wlogp | 3.19 |
| Mlogp | 3.49 |
| Silicos-it log p | 2.65 |
| Consensus log p | 3.17 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 0.00577 |
| Esol solubility (mol/l) | 0.0000126 |
| Esol class | Moderately |
| Ali log s | -5.28 |
| Ali solubility (mg/ml) | 0.00241 |
| Ali solubility (mol/l) | 0.00000525 |
| Ali class | Moderately |
| Silicos-it logsw | -6.4 |
| Silicos-it solubility (mg/ml) | 0.000182 |
| Silicos-it solubility (mol/l) | 0.00000039 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.85 |
| Logd | 2.882 |
| Logp | 3.902 |
| F (20%) | 0.037 |
| F (30%) | 0.065 |
| Mdck | - |
| Ppb | 99.86% |
| Vdss | 0.45 |
| Fu | 0.56% |
| Cyp1a2-inh | 0.196 |
| Cyp1a2-sub | 0.483 |
| Cyp2c19-inh | 0.792 |
| Cyp2c19-sub | 0.826 |
| Cl | 1.448 |
| T12 | 0.128 |
| H-ht | 0.937 |
| Dili | 0.995 |
| Roa | 0.08 |
| Fdamdd | 0.253 |
| Skinsen | 0.286 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.338 |
| Bcf | 0.743 |
| Igc50 | 4.248 |
| Lc50 | 5.062 |
| Lc50dm | 4.288 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.325 |
| Nr-aromatase | 0.39 |
| Nr-er | 0.257 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.398 |
| Sr-are | 0.744 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.097 |
| Sr-mmp | 0.975 |
| Sr-p53 | 0.535 |
| Vol | 435.192 |
| Dense | 1.053 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.744 |
| Synth | 2.889 |
| Fsp3 | 0.273 |
| Mce-18 | 54.214 |
| Natural product-likeness | -1.105 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |