| General Information | |
|---|---|
| ZINC ID | ZINC000096937549 |
| Molecular Weight (Da) | 511 |
| SMILES | CCOC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C25Cl2N6O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.454 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 5.718 |
| Activity (Ki) in nM | 426.58 |
| Polar Surface Area (PSA) | 85.17 |
| 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 | 0.964 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.43 |
| Xlogp3 | 5.73 |
| Wlogp | 5.12 |
| Mlogp | 4.25 |
| Silicos-it log p | 3.81 |
| Consensus log p | 4.67 |
| Esol log s | -6.6 |
| Esol solubility (mg/ml) | 0.000128 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000265 |
| Ali solubility (mol/l) | 5.18E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.44 |
| Silicos-it solubility (mg/ml) | 0.00000185 |
| Silicos-it solubility (mol/l) | 3.61E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.766 |
| Logd | 4.353 |
| Logp | 4.896 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 4.80E-05 |
| Ppb | 0.9617 |
| Vdss | 1.239 |
| Fu | 0.0305 |
| Cyp1a2-inh | 0.914 |
| Cyp1a2-sub | 0.364 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.106 |
| Cl | 4.655 |
| T12 | 0.072 |
| H-ht | 0.838 |
| Dili | 0.967 |
| Roa | 0.878 |
| Fdamdd | 0.918 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.331 |
| Bcf | 1.639 |
| Igc50 | 4.512 |
| Lc50 | 5.544 |
| Lc50dm | 5.701 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.883 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.709 |
| Nr-er-lbd | 0.312 |
| Nr-ppar-gamma | 0.865 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.746 |
| Sr-hse | 0.723 |
| Sr-mmp | 0.662 |
| Sr-p53 | 0.94 |
| Vol | 483.156 |
| Dense | 1.056 |
| Flex | 0.241 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0.381 |
| Synth | 2.544 |
| Fsp3 | 0.28 |
| Mce-18 | 62.438 |
| Natural product-likeness | -1.574 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |