| General Information | |
|---|---|
| ZINC ID | ZINC000040421729 |
| Molecular Weight (Da) | 494 |
| SMILES | O=C(NC1CCCCCC1)N1CCN([C@H](c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1 |
| Molecular Formula | C26Cl1F3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.569 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 7.369 |
| Activity (Ki) in nM | 141.254 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 1.09407734 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.87 |
| Xlogp3 | 6.42 |
| Wlogp | 6.56 |
| Mlogp | 5.19 |
| Silicos-it log p | 5.32 |
| Consensus log p | 5.67 |
| Esol log s | -6.75 |
| Esol solubility (mg/ml) | 0.0000886 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 0.0000541 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 0.00000799 |
| Silicos-it solubility (mol/l) | 1.62E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 2 |
| Synthetic accessibility | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.003 |
| Logd | 4.833 |
| Logp | 6.038 |
| F (20%) | 0.007 |
| F (30%) | 0.151 |
| Mdck | - |
| Ppb | 97.34% |
| Vdss | 3.189 |
| Fu | 0.42% |
| Cyp1a2-inh | 0.166 |
| Cyp1a2-sub | 0.934 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.892 |
| Cl | 4.718 |
| T12 | 0.016 |
| H-ht | 0.961 |
| Dili | 0.21 |
| Roa | 0.118 |
| Fdamdd | 0.919 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.916 |
| Bcf | 1.203 |
| Igc50 | 4.791 |
| Lc50 | 6.43 |
| Lc50dm | 4.516 |
| Nr-ar | 0.073 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.374 |
| Nr-aromatase | 0.188 |
| Nr-er | 0.323 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.61 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.088 |
| Sr-mmp | 0.78 |
| Sr-p53 | 0.858 |
| Vol | 480.765 |
| Dense | 1.026 |
| Flex | 0.269 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.493 |
| Synth | 2.789 |
| Fsp3 | 0.5 |
| Mce-18 | 85.538 |
| Natural product-likeness | -1.454 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |