| General Information | |
|---|---|
| ZINC ID | ZINC000028108481 |
| Molecular Weight (Da) | 539 |
| SMILES | Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl3F3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.371 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 7.681 |
| Activity (Ki) in nM | 1995.262 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.178 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.12 |
| Ilogp | 4.81 |
| Xlogp3 | 7.61 |
| Wlogp | 8.76 |
| Mlogp | 5.91 |
| Silicos-it log p | 7.56 |
| Consensus log p | 6.93 |
| Esol log s | -8 |
| Esol solubility (mg/ml) | 0.0000054 |
| Esol solubility (mol/l) | 0.00000001 |
| Esol class | Poorly sol |
| Ali log s | -8.43 |
| Ali solubility (mg/ml) | 0.00000199 |
| Ali solubility (mol/l) | 3.69E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.26 |
| Silicos-it solubility (mg/ml) | 2.93E-09 |
| Silicos-it solubility (mol/l) | 5.45E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.18 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.495 |
| Logd | 4.619 |
| Logp | 6.601 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | 4.06E-06 |
| Ppb | 1.0026 |
| Vdss | 1.279 |
| Fu | 0.0136 |
| Cyp1a2-inh | 0.626 |
| Cyp1a2-sub | 0.625 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.069 |
| Cl | 2.555 |
| T12 | 0.015 |
| H-ht | 0.544 |
| Dili | 0.704 |
| Roa | 0.303 |
| Fdamdd | 0.93 |
| Skinsen | 0.012 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.152 |
| Bcf | 3.087 |
| Igc50 | 5.179 |
| Lc50 | 6.583 |
| Lc50dm | 7.17 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.47 |
| Nr-aromatase | 0.879 |
| Nr-er | 0.598 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.201 |
| Sr-are | 0.926 |
| Sr-atad5 | 0.043 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.854 |
| Sr-p53 | 0.868 |
| Vol | 480.709 |
| Dense | 1.117 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 2 |
| Qed | 0.282 |
| Synth | 2.369 |
| Fsp3 | 0.12 |
| Mce-18 | 27 |
| Natural product-likeness | -1.54 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |