| General Information | |
|---|---|
| ZINC ID | ZINC000013559252 |
| Molecular Weight (Da) | 505 |
| SMILES | CN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccc(F)cc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C23Cl2F1N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.863 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.577 |
| Activity (Ki) in nM | 588.844 |
| Polar Surface Area (PSA) | 82.51 |
| 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 | 1.01117527 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 4.19 |
| Xlogp3 | 5.46 |
| Wlogp | 5.64 |
| Mlogp | 4.67 |
| Silicos-it log p | 5 |
| Consensus log p | 4.99 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.000192 |
| Esol solubility (mol/l) | 0.00000037 |
| Esol class | Poorly sol |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 0.0000567 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.19 |
| Silicos-it solubility (mg/ml) | 0.00000033 |
| Silicos-it solubility (mol/l) | 6.53E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.576 |
| Logd | 2.472 |
| Logp | 4.823 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.03% |
| Vdss | 0.837 |
| Fu | 2.89% |
| Cyp1a2-inh | 0.308 |
| Cyp1a2-sub | 0.922 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.912 |
| Cl | 0.608 |
| T12 | 0.017 |
| H-ht | 0.702 |
| Dili | 0.987 |
| Roa | 0.547 |
| Fdamdd | 0.899 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.891 |
| Bcf | 1.629 |
| Igc50 | 4.972 |
| Lc50 | 5.831 |
| Lc50dm | 6.375 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.102 |
| Nr-ahr | 0.151 |
| Nr-aromatase | 0.205 |
| Nr-er | 0.631 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.704 |
| Sr-are | 0.586 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.162 |
| Vol | 459.703 |
| Dense | 1.096 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.405 |
| Synth | 3.064 |
| Fsp3 | 0.13 |
| Mce-18 | 78.846 |
| Natural product-likeness | -0.984 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |