| General Information | |
|---|---|
| ZINC ID | ZINC000049036201 |
| Molecular Weight (Da) | 514 |
| SMILES | O=C(NC1CCCCC1)N1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2Cl)CC1 |
| Molecular Formula | C25Cl2F3N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.773 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 7.577 |
| Activity (Ki) in nM | 275.423 |
| 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 | 1.002 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.8 |
| Xlogp3 | 6.5 |
| Wlogp | 6.83 |
| Mlogp | 5.46 |
| Silicos-it log p | 5.73 |
| Consensus log p | 5.86 |
| Esol log s | -6.92 |
| Esol solubility (mg/ml) | 0.0000613 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.0000465 |
| Ali solubility (mol/l) | 9.05E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.11 |
| Silicos-it solubility (mg/ml) | 0.00000404 |
| Silicos-it solubility (mol/l) | 7.85E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.82 |
| 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 | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.476 |
| Logd | 4.898 |
| Logp | 6.218 |
| F (20%) | 0.004 |
| F (30%) | 0.041 |
| Mdck | 5.51E-06 |
| Ppb | 0.9785 |
| Vdss | 2.547 |
| Fu | 0.0058 |
| Cyp1a2-inh | 0.148 |
| Cyp1a2-sub | 0.938 |
| Cyp2c19-inh | 0.835 |
| Cyp2c19-sub | 0.824 |
| Cl | 4.66 |
| T12 | 0.008 |
| H-ht | 0.957 |
| Dili | 0.536 |
| Roa | 0.104 |
| Fdamdd | 0.903 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.877 |
| Bcf | 1.604 |
| Igc50 | 4.879 |
| Lc50 | 6.605 |
| Lc50dm | 5.108 |
| Nr-ar | 0.049 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.491 |
| Nr-aromatase | 0.6 |
| Nr-er | 0.334 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.735 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.091 |
| Sr-mmp | 0.774 |
| Sr-p53 | 0.9 |
| Vol | 478.68 |
| Dense | 1.072 |
| Flex | 0.28 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 0.49 |
| Synth | 2.825 |
| Fsp3 | 0.48 |
| Mce-18 | 88.514 |
| Natural product-likeness | -1.527 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |