| General Information | |
|---|---|
| ZINC ID | ZINC000142963878 |
| Molecular Weight (Da) | 429 |
| SMILES | CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCCOC)CC1 |
| Molecular Formula | C22Cl1N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.947 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 3.319 |
| Activity (Ki) in nM | 1380.38 |
| Polar Surface Area (PSA) | 59.31 |
| 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 | 0.95032185 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.1 |
| Xlogp3 | 3.52 |
| Wlogp | 2.87 |
| Mlogp | 2.76 |
| Silicos-it log p | 3.57 |
| Consensus log p | 3.36 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 0.0102 |
| Esol solubility (mol/l) | 0.0000237 |
| Esol class | Moderately |
| Ali log s | -4.45 |
| Ali solubility (mg/ml) | 0.0152 |
| Ali solubility (mol/l) | 0.0000355 |
| Ali class | Moderately |
| Silicos-it logsw | -6.67 |
| Silicos-it solubility (mg/ml) | 0.0000911 |
| Silicos-it solubility (mol/l) | 0.00000021 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.42 |
| Lipinski number of violations | 0 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.708 |
| Logd | 3.24 |
| Logp | 3.421 |
| F (20%) | 0.492 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 77.91% |
| Vdss | 1.315 |
| Fu | 28.33% |
| Cyp1a2-inh | 0.576 |
| Cyp1a2-sub | 0.683 |
| Cyp2c19-inh | 0.174 |
| Cyp2c19-sub | 0.347 |
| Cl | 7.549 |
| T12 | 0.067 |
| H-ht | 0.692 |
| Dili | 0.912 |
| Roa | 0.317 |
| Fdamdd | 0.078 |
| Skinsen | 0.174 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.234 |
| Bcf | 1.299 |
| Igc50 | 2.716 |
| Lc50 | 4.103 |
| Lc50dm | 3.935 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.601 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.112 |
| Nr-er-lbd | 0.391 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.783 |
| Sr-atad5 | 0.334 |
| Sr-hse | 0.267 |
| Sr-mmp | 0.108 |
| Sr-p53 | 0.678 |
| Vol | 426.369 |
| Dense | 1.004 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.535 |
| Synth | 2.482 |
| Fsp3 | 0.5 |
| Mce-18 | 49.333 |
| Natural product-likeness | -1.768 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |