| General Information | |
|---|---|
| ZINC ID | ZINC000072111390 |
| Molecular Weight (Da) | 575 |
| SMILES | CC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1CO)c1noc(C(F)(F)F)n1 |
| Molecular Formula | C23Cl3F3N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.167 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 5.854 |
| Activity (Ki) in nM | 0.3981 |
| Polar Surface Area (PSA) | 106.07 |
| 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 | 0.965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.28 |
| Xlogp3 | 5.42 |
| Wlogp | 6.95 |
| Mlogp | 3.82 |
| Silicos-it log p | 5.7 |
| Consensus log p | 5.23 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 0.000107 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.4 |
| Ali solubility (mg/ml) | 0.0000227 |
| Ali solubility (mol/l) | 3.95E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.55 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 2.82E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.96 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.099 |
| Logd | 4.065 |
| Logp | 4.793 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 100.30% |
| Vdss | 3.187 |
| Fu | 0.64% |
| Cyp1a2-inh | 0.318 |
| Cyp1a2-sub | 0.856 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.064 |
| Cl | 1.986 |
| T12 | 0.106 |
| H-ht | 0.975 |
| Dili | 0.991 |
| Roa | 0.459 |
| Fdamdd | 0.814 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.916 |
| Bcf | 1.837 |
| Igc50 | 4.25 |
| Lc50 | 6.304 |
| Lc50dm | 5.196 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.909 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.791 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.559 |
| Sr-are | 0.88 |
| Sr-atad5 | 0.066 |
| Sr-hse | 0.149 |
| Sr-mmp | 0.774 |
| Sr-p53 | 0.957 |
| Vol | 488.328 |
| Dense | 1.173 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.29 |
| Synth | 2.976 |
| Fsp3 | 0.217 |
| Mce-18 | 30 |
| Natural product-likeness | -1.379 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |