| General Information | |
|---|---|
| ZINC ID | ZINC000042888582 |
| Molecular Weight (Da) | 420 |
| SMILES | CC(C)(C)NC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2ccccc2Cl)CC1 |
| Molecular Formula | C22Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.59 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.708 |
| Activity (Ki) in nM | 4786.301 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.96068781 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.32 |
| Xlogp3 | 4.79 |
| Wlogp | 4.12 |
| Mlogp | 4.28 |
| Silicos-it log p | 4.35 |
| Consensus log p | 4.37 |
| Esol log s | -5.39 |
| Esol solubility (mg/ml) | 0.00173 |
| Esol solubility (mol/l) | 0.00000412 |
| Esol class | Moderately |
| Ali log s | -5.27 |
| Ali solubility (mg/ml) | 0.00226 |
| Ali solubility (mol/l) | 0.00000538 |
| Ali class | Moderately |
| Silicos-it logsw | -7.09 |
| Silicos-it solubility (mg/ml) | 0.0000341 |
| Silicos-it solubility (mol/l) | 8.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.405 |
| Logd | 4.584 |
| Logp | 4.885 |
| F (20%) | 0.004 |
| F (30%) | 0.013 |
| Mdck | 9.63E-06 |
| Ppb | 0.9723 |
| Vdss | 1.306 |
| Fu | 0.0262 |
| Cyp1a2-inh | 0.083 |
| Cyp1a2-sub | 0.73 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.945 |
| Cl | 2.757 |
| T12 | 0.047 |
| H-ht | 0.864 |
| Dili | 0.891 |
| Roa | 0.097 |
| Fdamdd | 0.862 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.196 |
| Bcf | 1.206 |
| Igc50 | 3.878 |
| Lc50 | 5.678 |
| Lc50dm | 3.604 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.055 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.422 |
| Nr-er-lbd | 0.646 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.389 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.661 |
| Sr-p53 | 0.377 |
| Vol | 417.146 |
| Dense | 1.005 |
| Flex | 0.316 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.74 |
| Synth | 2.605 |
| Fsp3 | 0.409 |
| Mce-18 | 65.161 |
| Natural product-likeness | -1.522 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |