| General Information | |
|---|---|
| ZINC ID | ZINC000058580878 |
| Molecular Weight (Da) | 607 |
| SMILES | FC(F)(F)C1(c2nnc(-c3nn(-c4ccccc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)s2)CC1 |
| Molecular Formula | C24Br1Cl1F3N7S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.062 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 5.988 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 102.55 |
| 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 | 1.192 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.99 |
| Xlogp3 | 6.39 |
| Wlogp | 7.91 |
| Mlogp | 4.74 |
| Silicos-it log p | 6.56 |
| Consensus log p | 5.92 |
| Esol log s | -7.71 |
| Esol solubility (mg/ml) | 0.0000119 |
| Esol solubility (mol/l) | 1.97E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.34 |
| Ali solubility (mg/ml) | 0.0000028 |
| Ali solubility (mol/l) | 4.62E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.91 |
| Silicos-it solubility (mg/ml) | 7.48E-08 |
| Silicos-it solubility (mol/l) | 1.23E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.81 |
| Logd | 4.871 |
| Logp | 5.45 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.42% |
| Vdss | 3.342 |
| Fu | 2.40% |
| Cyp1a2-inh | 0.161 |
| Cyp1a2-sub | 0.144 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.095 |
| Cl | 3.901 |
| T12 | 0.025 |
| H-ht | 0.589 |
| Dili | 0.992 |
| Roa | 0.83 |
| Fdamdd | 0.704 |
| Skinsen | 0.077 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.642 |
| Bcf | 2.089 |
| Igc50 | 4.142 |
| Lc50 | 6.082 |
| Lc50dm | 4.953 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.403 |
| Nr-ahr | 0.878 |
| Nr-aromatase | 0.992 |
| Nr-er | 0.669 |
| Nr-er-lbd | 0.723 |
| Nr-ppar-gamma | 0.96 |
| Sr-are | 0.946 |
| Sr-atad5 | 0.347 |
| Sr-hse | 0.176 |
| Sr-mmp | 0.977 |
| Sr-p53 | 0.959 |
| Vol | 488.868 |
| Dense | 1.238 |
| Flex | 0.233 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.215 |
| Synth | 3.187 |
| Fsp3 | 0.208 |
| Mce-18 | 77.241 |
| Natural product-likeness | -1.458 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |