| General Information | |
|---|---|
| ZINC ID | ZINC000002203495 |
| Molecular Weight (Da) | 445 |
| SMILES | CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1 |
| Molecular Formula | C25N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.583 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 5.547 |
| Activity (Ki) in nM | 2.089 |
| Polar Surface Area (PSA) | 94.34 |
| 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 | 0.96358382 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.79 |
| Xlogp3 | 5.26 |
| Wlogp | 5.05 |
| Mlogp | 4.05 |
| Silicos-it log p | 4.54 |
| Consensus log p | 4.54 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 6.31E-04 |
| Esol solubility (mol/l) | 1.42E-06 |
| Esol class | Moderately |
| Ali log s | -6.99 |
| Ali solubility (mg/ml) | 4.54E-05 |
| Ali solubility (mol/l) | 1.02E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.9 |
| Silicos-it solubility (mg/ml) | 5.53E-07 |
| Silicos-it solubility (mol/l) | 1.24E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.803 |
| Logd | 3.781 |
| Logp | 3.882 |
| F (20%) | 0.006 |
| F (30%) | 0.168 |
| Mdck | 3.79E-05 |
| Ppb | 0.9803 |
| Vdss | 0.411 |
| Fu | 0.0245 |
| Cyp1a2-inh | 0.607 |
| Cyp1a2-sub | 0.877 |
| Cyp2c19-inh | 0.948 |
| Cyp2c19-sub | 0.529 |
| Cl | 2.502 |
| T12 | 0.366 |
| H-ht | 0.15 |
| Dili | 0.903 |
| Roa | 0.017 |
| Fdamdd | 0.077 |
| Skinsen | 0.938 |
| Ec | 0.003 |
| Ei | 0.117 |
| Respiratory | 0.905 |
| Bcf | 1.202 |
| Igc50 | 4.638 |
| Lc50 | 5.381 |
| Lc50dm | 5.043 |
| Nr-ar | 0.465 |
| Nr-ar-lbd | 0.363 |
| Nr-ahr | 0.745 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.693 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.187 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.904 |
| Sr-p53 | 0.275 |
| Vol | 455.169 |
| Dense | 0.976 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.377 |
| Fsp3 | 2.049 |
| Mce-18 | 0.16 |
| Natural product-likeness | 21 |
| Alarm nmr | -2.041 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |