| General Information | |
|---|---|
| ZINC ID | ZINC000072112248 |
| Molecular Weight (Da) | 573 |
| SMILES | CC[C@@](C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C)c1noc(C(F)(F)F)n1 |
| Molecular Formula | C24Cl3F3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.917 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 7.468 |
| Activity (Ki) in nM | 6.0256 |
| Polar Surface Area (PSA) | 85.84 |
| 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 | 0.84 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.88 |
| Xlogp3 | 7.2 |
| Wlogp | 8.31 |
| Mlogp | 4.8 |
| Silicos-it log p | 6.7 |
| Consensus log p | 6.38 |
| Esol log s | -7.84 |
| Esol solubility (mg/ml) | 0.00000829 |
| Esol solubility (mol/l) | 1.45E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.83 |
| Ali solubility (mg/ml) | 0.00000085 |
| Ali solubility (mol/l) | 1.50E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.51 |
| Silicos-it solubility (mg/ml) | 1.75E-08 |
| Silicos-it solubility (mol/l) | 3.06E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| 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 | 3 |
| Synthetic accessibility | 4.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.357 |
| Logd | 5.006 |
| Logp | 6.159 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 101.19% |
| Vdss | 3.291 |
| Fu | 0.85% |
| Cyp1a2-inh | 0.197 |
| Cyp1a2-sub | 0.897 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.077 |
| Cl | 3.995 |
| T12 | 0.083 |
| H-ht | 0.96 |
| Dili | 0.989 |
| Roa | 0.291 |
| Fdamdd | 0.896 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.88 |
| Bcf | 1.864 |
| Igc50 | 4.854 |
| Lc50 | 6.439 |
| Lc50dm | 6.342 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.079 |
| Nr-ahr | 0.936 |
| Nr-aromatase | 0.919 |
| Nr-er | 0.773 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.572 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.508 |
| Sr-hse | 0.411 |
| Sr-mmp | 0.872 |
| Sr-p53 | 0.974 |
| Vol | 496.833 |
| Dense | 1.149 |
| Flex | 0.348 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.263 |
| Synth | 3.465 |
| Fsp3 | 0.25 |
| Mce-18 | 60 |
| Natural product-likeness | -1.436 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |