| General Information | |
|---|---|
| ZINC ID | ZINC000040938611 |
| Molecular Weight (Da) | 414 |
| SMILES | CC(C)(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O |
| Molecular Formula | C22Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.384 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 5.71 |
| Activity (Ki) in nM | 6760.83 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 0.991 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.66 |
| Xlogp3 | 5.62 |
| Wlogp | 5.26 |
| Mlogp | 4.62 |
| Silicos-it log p | 5.1 |
| Consensus log p | 4.85 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000261 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 0.000271 |
| Ali solubility (mol/l) | 0.00000065 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.85 |
| Silicos-it solubility (mg/ml) | 0.00000584 |
| Silicos-it solubility (mol/l) | 1.41E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.84 |
| 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 | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.718 |
| Logd | 4.583 |
| Logp | 5.377 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.38E-05 |
| Ppb | 0.9832 |
| Vdss | 0.85 |
| Fu | 0.025 |
| Cyp1a2-inh | 0.245 |
| Cyp1a2-sub | 0.907 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.853 |
| Cl | 3.477 |
| T12 | 0.089 |
| H-ht | 0.12 |
| Dili | 0.976 |
| Roa | 0.318 |
| Fdamdd | 0.456 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.781 |
| Bcf | 2.571 |
| Igc50 | 4.545 |
| Lc50 | 6.501 |
| Lc50dm | 4.788 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.871 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.521 |
| Nr-er-lbd | 0.264 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.784 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.736 |
| Sr-p53 | 0.8 |
| Vol | 403.317 |
| Dense | 1.024 |
| Flex | 0.13 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.544 |
| Synth | 2.54 |
| Fsp3 | 0.273 |
| Mce-18 | 53.571 |
| Natural product-likeness | -0.968 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |