| General Information | |
|---|---|
| ZINC ID | ZINC000084713785 |
| Molecular Weight (Da) | 371 |
| SMILES | CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C)CC1 |
| Molecular Formula | C19Cl1N6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.038 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 3.387 |
| Activity (Ki) in nM | 954.993 |
| Polar Surface Area (PSA) | 50.08 |
| 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 | 1.03275787 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.86 |
| Xlogp3 | 3.38 |
| Wlogp | 2.37 |
| Mlogp | 2.9 |
| Silicos-it log p | 2.88 |
| Consensus log p | 3.08 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 0.0118 |
| Esol solubility (mol/l) | 0.0000318 |
| Esol class | Moderately |
| Ali log s | -4.11 |
| Ali solubility (mg/ml) | 0.0288 |
| Ali solubility (mol/l) | 0.0000776 |
| Ali class | Moderately |
| Silicos-it logsw | -5.77 |
| Silicos-it solubility (mg/ml) | 0.000633 |
| Silicos-it solubility (mol/l) | 0.00000171 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.16 |
| 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 | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.686 |
| Logd | 3.365 |
| Logp | 3.309 |
| F (20%) | 0.009 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 79.42% |
| Vdss | 1.432 |
| Fu | 22.81% |
| Cyp1a2-inh | 0.877 |
| Cyp1a2-sub | 0.906 |
| Cyp2c19-inh | 0.12 |
| Cyp2c19-sub | 0.642 |
| Cl | 7.256 |
| T12 | 0.092 |
| H-ht | 0.479 |
| Dili | 0.835 |
| Roa | 0.5 |
| Fdamdd | 0.382 |
| Skinsen | 0.254 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.228 |
| Bcf | 1.373 |
| Igc50 | 3.045 |
| Lc50 | 4.14 |
| Lc50dm | 3.977 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.791 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.108 |
| Nr-er-lbd | 0.098 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.054 |
| Sr-p53 | 0.243 |
| Vol | 365.691 |
| Dense | 1.012 |
| Flex | 0.136 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.709 |
| Synth | 2.389 |
| Fsp3 | 0.421 |
| Mce-18 | 50.519 |
| Natural product-likeness | -1.634 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |