| General Information | |
|---|---|
| ZINC ID | ZINC000058583458 |
| Molecular Weight (Da) | 597 |
| SMILES | FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CC1 |
| Molecular Formula | C24Cl3F3N7S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 147.049 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 38 |
| LogP | 6.568 |
| Activity (Ki) in nM | 3630.781 |
| 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 | 1.036 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.35 |
| Xlogp3 | 6.95 |
| Wlogp | 8.45 |
| Mlogp | 5.1 |
| Silicos-it log p | 7.17 |
| Consensus log p | 6.4 |
| Esol log s | -7.98 |
| Esol solubility (mg/ml) | 0.00000621 |
| Esol solubility (mol/l) | 1.04E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.92 |
| Ali solubility (mg/ml) | 0.00000072 |
| Ali solubility (mol/l) | 1.21E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.3 |
| Silicos-it solubility (mg/ml) | 2.97E-08 |
| Silicos-it solubility (mol/l) | 4.98E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.136 |
| Logd | 5.312 |
| Logp | 5.887 |
| F (20%) | 0.001 |
| F (30%) | 0.027 |
| Mdck | 1.80E-05 |
| Ppb | 0.9871 |
| Vdss | 3.375 |
| Fu | 0.0212 |
| Cyp1a2-inh | 0.153 |
| Cyp1a2-sub | 0.177 |
| Cyp2c19-inh | 0.861 |
| Cyp2c19-sub | 0.075 |
| Cl | 4.919 |
| T12 | 0.022 |
| H-ht | 0.498 |
| Dili | 0.991 |
| Roa | 0.653 |
| Fdamdd | 0.853 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.612 |
| Bcf | 2.297 |
| Igc50 | 4.521 |
| Lc50 | 6.326 |
| Lc50dm | 4.927 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.63 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.995 |
| Nr-er | 0.842 |
| Nr-er-lbd | 0.823 |
| Nr-ppar-gamma | 0.971 |
| Sr-are | 0.965 |
| Sr-atad5 | 0.304 |
| Sr-hse | 0.367 |
| Sr-mmp | 0.982 |
| Sr-p53 | 0.977 |
| Vol | 500.006 |
| Dense | 1.19 |
| Flex | 0.233 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.206 |
| Synth | 3.208 |
| Fsp3 | 0.208 |
| Mce-18 | 79.448 |
| Natural product-likeness | -1.439 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |