| General Information | |
|---|---|
| ZINC ID | ZINC000045245276 |
| Molecular Weight (Da) | 385 |
| SMILES | Cc1cn(C)c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12 |
| Molecular Formula | C20Cl1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.86 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 3.295 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 59.39 |
| 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 | 0.99753159 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.08 |
| Xlogp3 | 2.88 |
| Wlogp | 3.37 |
| Mlogp | 1.97 |
| Silicos-it log p | 3.13 |
| Consensus log p | 2.89 |
| Esol log s | -4.19 |
| Esol solubility (mg/ml) | 0.025 |
| Esol solubility (mol/l) | 0.0000649 |
| Esol class | Moderately |
| Ali log s | -3.79 |
| Ali solubility (mg/ml) | 0.0629 |
| Ali solubility (mol/l) | 0.000163 |
| Ali class | Soluble |
| Silicos-it logsw | -6.11 |
| Silicos-it solubility (mg/ml) | 0.000296 |
| Silicos-it solubility (mol/l) | 0.00000076 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.6 |
| 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 | 3.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.872 |
| Logd | 3.418 |
| Logp | 3.692 |
| F (20%) | 0.054 |
| F (30%) | 0.959 |
| Mdck | - |
| Ppb | 94.35% |
| Vdss | 1.883 |
| Fu | 8.48% |
| Cyp1a2-inh | 0.92 |
| Cyp1a2-sub | 0.831 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.314 |
| Cl | 4.797 |
| T12 | 0.587 |
| H-ht | 0.912 |
| Dili | 0.886 |
| Roa | 0.812 |
| Fdamdd | 0.283 |
| Skinsen | 0.31 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.079 |
| Bcf | 0.752 |
| Igc50 | 2.942 |
| Lc50 | 4.407 |
| Lc50dm | 5.378 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.951 |
| Nr-aromatase | 0.898 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.049 |
| Sr-are | 0.448 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.098 |
| Sr-mmp | 0.506 |
| Sr-p53 | 0.028 |
| Vol | 375.937 |
| Dense | 1.022 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.737 |
| Synth | 3.015 |
| Fsp3 | 0.3 |
| Mce-18 | 50.769 |
| Natural product-likeness | -1.348 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |