| General Information | |
|---|---|
| ZINC ID | ZINC000045338770 |
| Molecular Weight (Da) | 426 |
| SMILES | CC(=O)NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1 |
| Molecular Formula | C21Cl3N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.427 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.796 |
| Activity (Ki) in nM | 41.6869 |
| Polar Surface Area (PSA) | 32.34 |
| 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 | 0.768 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.03 |
| Xlogp3 | 5.87 |
| Wlogp | 5.43 |
| Mlogp | 4.85 |
| Silicos-it log p | 5.54 |
| Consensus log p | 5.14 |
| Esol log s | -6.11 |
| Esol solubility (mg/ml) | 0.00033 |
| Esol solubility (mol/l) | 0.00000077 |
| Esol class | Poorly sol |
| Ali log s | -6.32 |
| Ali solubility (mg/ml) | 0.000203 |
| Ali solubility (mol/l) | 0.00000047 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000322 |
| Silicos-it solubility (mol/l) | 7.57E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.86 |
| Logd | 4.243 |
| Logp | 5.784 |
| F (20%) | 0.004 |
| F (30%) | 0.075 |
| Mdck | - |
| Ppb | 98.01% |
| Vdss | 1.815 |
| Fu | 2.23% |
| Cyp1a2-inh | 0.671 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.93 |
| Cyp2c19-sub | 0.76 |
| Cl | 3.832 |
| T12 | 0.076 |
| H-ht | 0.961 |
| Dili | 0.899 |
| Roa | 0.078 |
| Fdamdd | 0.922 |
| Skinsen | 0.428 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.862 |
| Bcf | 1.83 |
| Igc50 | 4.79 |
| Lc50 | 5.71 |
| Lc50dm | 4.997 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.2 |
| Nr-aromatase | 0.084 |
| Nr-er | 0.622 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.745 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.059 |
| Sr-mmp | 0.61 |
| Sr-p53 | 0.584 |
| Vol | 404.065 |
| Dense | 1.05 |
| Flex | 0.316 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.625 |
| Synth | 3.017 |
| Fsp3 | 0.381 |
| Mce-18 | 60.207 |
| Natural product-likeness | -0.911 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |