| General Information | |
|---|---|
| ZINC ID | ZINC000045497972 |
| Molecular Weight (Da) | 495 |
| SMILES | O=C(NC1CCCCCC1)N1CCN([C@H](c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1 |
| Molecular Formula | C25Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.205 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 7.755 |
| Activity (Ki) in nM | 89.1251 |
| 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 | 1.05490207 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.83 |
| Xlogp3 | 6.79 |
| Wlogp | 5.7 |
| Mlogp | 5.36 |
| Silicos-it log p | 5.53 |
| Consensus log p | 5.64 |
| Esol log s | -7.07 |
| Esol solubility (mg/ml) | 0.0000424 |
| Esol solubility (mol/l) | 8.56E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.34 |
| Ali solubility (mg/ml) | 0.0000224 |
| Ali solubility (mol/l) | 4.53E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.14 |
| Silicos-it solubility (mg/ml) | 0.00000362 |
| Silicos-it solubility (mol/l) | 7.31E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.478 |
| Logd | 4.848 |
| Logp | 6.436 |
| F (20%) | 0.003 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 98.24% |
| Vdss | 1.746 |
| Fu | 1.21% |
| Cyp1a2-inh | 0.207 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.84 |
| Cyp2c19-sub | 0.792 |
| Cl | 4.401 |
| T12 | 0.02 |
| H-ht | 0.85 |
| Dili | 0.82 |
| Roa | 0.157 |
| Fdamdd | 0.731 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.58 |
| Bcf | 1.565 |
| Igc50 | 5.058 |
| Lc50 | 6.532 |
| Lc50dm | 4.06 |
| Nr-ar | 0.069 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.611 |
| Nr-aromatase | 0.374 |
| Nr-er | 0.306 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.273 |
| Sr-mmp | 0.814 |
| Sr-p53 | 0.888 |
| Vol | 475.689 |
| Dense | 1.037 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.475 |
| Synth | 2.697 |
| Fsp3 | 0.48 |
| Mce-18 | 79.081 |
| Natural product-likeness | -1.346 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |