| General Information | |
|---|---|
| ZINC ID | ZINC000095574764 |
| Molecular Weight (Da) | 512 |
| SMILES | NC(=O)CN/C(=NS(=O)(=O)c1ccc(O)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C24Cl1N5O4S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.565 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 3.262 |
| Activity (Ki) in nM | 5011.872 |
| Polar Surface Area (PSA) | 145.83 |
| 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 | 0.90031164 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.12 |
| Ilogp | 2.9 |
| Xlogp3 | 3.32 |
| Wlogp | 2.99 |
| Mlogp | 2.27 |
| Silicos-it log p | 2.56 |
| Consensus log p | 2.81 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 5.63E-03 |
| Esol solubility (mol/l) | 1.10E-05 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 4.47E-04 |
| Ali solubility (mol/l) | 8.73E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.31 |
| Silicos-it solubility (mg/ml) | 2.48E-05 |
| Silicos-it solubility (mol/l) | 4.85E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.07 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| 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 | 4.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.506 |
| Logd | 1.161 |
| Logp | 2.591 |
| F (20%) | 0.002 |
| F (30%) | 0.011 |
| Mdck | 1.79E-05 |
| Ppb | 0.9769 |
| Vdss | 0.495 |
| Fu | 0.0261 |
| Cyp1a2-inh | 0.128 |
| Cyp1a2-sub | 0.124 |
| Cyp2c19-inh | 0.439 |
| Cyp2c19-sub | 0.302 |
| Cl | 0.341 |
| T12 | 0.115 |
| H-ht | 0.421 |
| Dili | 0.986 |
| Roa | 0.117 |
| Fdamdd | 0.095 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.271 |
| Bcf | 0.351 |
| Igc50 | 4.364 |
| Lc50 | 3.572 |
| Lc50dm | 4.759 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.086 |
| Nr-ahr | 0.175 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.77 |
| Nr-er-lbd | 0.065 |
| Nr-ppar-gamma | 0.095 |
| Sr-are | 0.138 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.81 |
| Sr-p53 | 0.093 |
| Vol | 481.662 |
| Dense | 1.061 |
| Flex | 27 |
| Nstereo | 0.296 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.345 |
| Fsp3 | 3.259 |
| Mce-18 | 0.125 |
| Natural product-likeness | 78.704 |
| Alarm nmr | -0.566 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |