| General Information | |
|---|---|
| ZINC ID | ZINC000072112246 |
| Molecular Weight (Da) | 559 |
| SMILES | Cc1c(C(=O)NC(C)(C)c2nnc(C(F)(F)F)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3F3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.743 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 6.944 |
| 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 | 0.941 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.58 |
| Xlogp3 | 6.28 |
| Wlogp | 7.92 |
| Mlogp | 4.87 |
| Silicos-it log p | 6.29 |
| Consensus log p | 5.99 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.0000314 |
| Esol solubility (mol/l) | 5.61E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.87 |
| Ali solubility (mg/ml) | 0.00000753 |
| Ali solubility (mol/l) | 1.35E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.13 |
| Silicos-it solubility (mg/ml) | 4.17E-08 |
| Silicos-it solubility (mol/l) | 7.46E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| 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 | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.702 |
| Logd | 4.607 |
| Logp | 5.428 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 100.29% |
| Vdss | 4.018 |
| Fu | 1.12% |
| Cyp1a2-inh | 0.189 |
| Cyp1a2-sub | 0.927 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.066 |
| Cl | 2.635 |
| T12 | 0.024 |
| H-ht | 0.684 |
| Dili | 0.986 |
| Roa | 0.524 |
| Fdamdd | 0.439 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.813 |
| Bcf | 1.815 |
| Igc50 | 4.637 |
| Lc50 | 6.122 |
| Lc50dm | 6.088 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.439 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.618 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.76 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.509 |
| Sr-mmp | 0.896 |
| Sr-p53 | 0.941 |
| Vol | 479.537 |
| Dense | 1.162 |
| Flex | 0.304 |
| 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 | 0.289 |
| Synth | 2.981 |
| Fsp3 | 0.217 |
| Mce-18 | 30 |
| Natural product-likeness | -1.253 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |