| General Information | |
|---|---|
| ZINC ID | ZINC000058590656 |
| Molecular Weight (Da) | 610 |
| SMILES | FC(F)(F)c1ccccc1-n1nc(-c2nnc(C3(C(F)(F)F)CCC3)s2)c(Cn2cncn2)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C26Cl1F6N7S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 148.014 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 41 |
| LogP | 6.638 |
| Activity (Ki) in nM | 77.625 |
| 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 | 1.113 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.13 |
| Xlogp3 | 7.12 |
| Wlogp | 9.77 |
| Mlogp | 5.13 |
| Silicos-it log p | 7.19 |
| Consensus log p | 6.67 |
| Esol log s | -8.07 |
| Esol solubility (mg/ml) | 0.00000523 |
| Esol solubility (mol/l) | 8.57E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.09 |
| Ali solubility (mg/ml) | 0.00000049 |
| Ali solubility (mol/l) | 8.07E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.22 |
| Silicos-it solubility (mg/ml) | 3.69E-08 |
| Silicos-it solubility (mol/l) | 6.05E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.902 |
| Logd | 5.179 |
| Logp | 5.766 |
| F (20%) | 0.001 |
| F (30%) | 0.009 |
| Mdck | 1.57E-05 |
| Ppb | 0.9877 |
| Vdss | 4.91 |
| Fu | 0.0091 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.247 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.092 |
| Cl | 5.072 |
| T12 | 0.014 |
| H-ht | 0.795 |
| Dili | 0.992 |
| Roa | 0.829 |
| Fdamdd | 0.515 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.731 |
| Bcf | 1.545 |
| Igc50 | 3.832 |
| Lc50 | 5.841 |
| Lc50dm | 5.087 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.469 |
| Nr-ahr | 0.797 |
| Nr-aromatase | 0.994 |
| Nr-er | 0.734 |
| Nr-er-lbd | 0.695 |
| Nr-ppar-gamma | 0.973 |
| Sr-are | 0.949 |
| Sr-atad5 | 0.063 |
| Sr-hse | 0.172 |
| Sr-mmp | 0.98 |
| Sr-p53 | 0.956 |
| Vol | 522.379 |
| Dense | 1.166 |
| Flex | 0.258 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 2 |
| Qed | 0.188 |
| Synth | 3.295 |
| Fsp3 | 0.269 |
| Mce-18 | 85.212 |
| Natural product-likeness | -1.312 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |