| General Information | |
|---|---|
| ZINC ID | ZINC000027721785 |
| Molecular Weight (Da) | 522 |
| SMILES | CN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C23Cl3N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.451 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 6.035 |
| Activity (Ki) in nM | 257.04 |
| 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 | 1.02616024 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 4.28 |
| Xlogp3 | 5.99 |
| Wlogp | 5.73 |
| Mlogp | 4.77 |
| Silicos-it log p | 5.22 |
| Consensus log p | 5.2 |
| Esol log s | -6.86 |
| Esol solubility (mg/ml) | 0.0000726 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.5 |
| Ali solubility (mg/ml) | 0.0000165 |
| Ali solubility (mol/l) | 3.16E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.5 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.15E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| 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 | 4.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.727 |
| Logd | 2.776 |
| Logp | 5.364 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.46% |
| Vdss | 0.945 |
| Fu | 2.63% |
| Cyp1a2-inh | 0.408 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.913 |
| Cl | 0.586 |
| T12 | 0.02 |
| H-ht | 0.628 |
| Dili | 0.988 |
| Roa | 0.412 |
| Fdamdd | 0.832 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.888 |
| Bcf | 1.629 |
| Igc50 | 5.11 |
| Lc50 | 6.157 |
| Lc50dm | 5.45 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.087 |
| Nr-ahr | 0.22 |
| Nr-aromatase | 0.356 |
| Nr-er | 0.818 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.501 |
| Sr-are | 0.684 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.965 |
| Sr-p53 | 0.685 |
| Vol | 468.847 |
| Dense | 1.109 |
| 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 | 0.368 |
| Synth | 3.06 |
| Fsp3 | 0.13 |
| Mce-18 | 78.846 |
| Natural product-likeness | -0.712 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |