| General Information | |
|---|---|
| ZINC ID | ZINC000103244443 |
| Molecular Weight (Da) | 415 |
| SMILES | CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCOC)CC1 |
| Molecular Formula | C21Cl1N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.082 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.257 |
| Activity (Ki) in nM | 6.761 |
| 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 | 0.89408242 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.92 |
| Xlogp3 | 3.16 |
| Wlogp | 2.48 |
| Mlogp | 2.54 |
| Silicos-it log p | 3.18 |
| Consensus log p | 3.06 |
| Esol log s | -4.39 |
| Esol solubility (mg/ml) | 1.69E-02 |
| Esol solubility (mol/l) | 4.07E-05 |
| Esol class | Moderately |
| Ali log s | -4.08 |
| Ali solubility (mg/ml) | 3.48E-02 |
| Ali solubility (mol/l) | 8.40E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.28 |
| Silicos-it solubility (mg/ml) | 2.17E-04 |
| Silicos-it solubility (mol/l) | 5.24E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.59 |
| 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 | 1 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.543 |
| Logd | 3.169 |
| Logp | 3.152 |
| F (20%) | 0.429 |
| F (30%) | 0.013 |
| Mdck | 1.98E-05 |
| Ppb | 0.7802 |
| Vdss | 1.263 |
| Fu | 0.2737 |
| Cyp1a2-inh | 0.6 |
| Cyp1a2-sub | 0.45 |
| Cyp2c19-inh | 0.2 |
| Cyp2c19-sub | 0.441 |
| Cl | 7.132 |
| T12 | 0.081 |
| H-ht | 0.766 |
| Dili | 0.93 |
| Roa | 0.332 |
| Fdamdd | 0.052 |
| Skinsen | 0.142 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.261 |
| Bcf | 1.286 |
| Igc50 | 2.531 |
| Lc50 | 4.061 |
| Lc50dm | 3.847 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.673 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.11 |
| Nr-er-lbd | 0.411 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.772 |
| Sr-atad5 | 0.374 |
| Sr-hse | 0.126 |
| Sr-mmp | 0.082 |
| Sr-p53 | 0.68 |
| Vol | 409.073 |
| Dense | 1.013 |
| Flex | 22 |
| Nstereo | 0.273 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.617 |
| Fsp3 | 2.462 |
| Mce-18 | 0.476 |
| Natural product-likeness | 49.677 |
| Alarm nmr | -1.881 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |