| General Information | |
|---|---|
| ZINC ID | ZINC000103243467 |
| Molecular Weight (Da) | 455 |
| SMILES | CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CC2CCOCC2)CC1 |
| Molecular Formula | C24Cl1N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.331 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 3.807 |
| Activity (Ki) in nM | 12.023 |
| 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 | 0.99125921 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.33 |
| Xlogp3 | 3.91 |
| Wlogp | 3.26 |
| Mlogp | 3.18 |
| Silicos-it log p | 3.74 |
| Consensus log p | 3.68 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 3.29E-03 |
| Esol solubility (mol/l) | 7.23E-06 |
| Esol class | Moderately |
| Ali log s | -4.85 |
| Ali solubility (mg/ml) | 6.37E-03 |
| Ali solubility (mol/l) | 1.40E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.61 |
| Silicos-it solubility (mg/ml) | 1.12E-04 |
| Silicos-it solubility (mol/l) | 2.47E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.174 |
| Logd | 3.629 |
| Logp | 3.943 |
| F (20%) | 0.015 |
| F (30%) | 0.046 |
| Mdck | 1.61E-05 |
| Ppb | 0.7918 |
| Vdss | 1.289 |
| Fu | 0.1902 |
| Cyp1a2-inh | 0.349 |
| Cyp1a2-sub | 0.427 |
| Cyp2c19-inh | 0.49 |
| Cyp2c19-sub | 0.12 |
| Cl | 8.413 |
| T12 | 0.041 |
| H-ht | 0.896 |
| Dili | 0.454 |
| Roa | 0.683 |
| Fdamdd | 0.457 |
| Skinsen | 0.203 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.323 |
| Bcf | 1.302 |
| Igc50 | 3.087 |
| Lc50 | 4.481 |
| Lc50dm | 4.261 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.692 |
| Nr-aromatase | 0.033 |
| Nr-er | 0.169 |
| Nr-er-lbd | 0.257 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.791 |
| Sr-atad5 | 0.194 |
| Sr-hse | 0.495 |
| Sr-mmp | 0.134 |
| Sr-p53 | 0.685 |
| Vol | 452.404 |
| Dense | 1.004 |
| Flex | 28 |
| Nstereo | 0.179 |
| 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 | 0.58 |
| Fsp3 | 2.633 |
| Mce-18 | 0.542 |
| Natural product-likeness | 64.649 |
| Alarm nmr | -1.613 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |