| General Information | |
|---|---|
| ZINC ID | ZINC000045323474 |
| Molecular Weight (Da) | 385 |
| SMILES | Cc1c[nH]c2/c(=N/c3cccc(Cl)c3)[nH]cc(C(=O)NC3CCOCC3)c12 |
| Molecular Formula | C20Cl1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.207 |
| HBA | 2 |
| HBD | 3 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 2.191 |
| Activity (Ki) in nM | 1698.244 |
| Polar Surface Area (PSA) | 82.27 |
| 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 | 0.86403882 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.94 |
| Xlogp3 | 2.69 |
| Wlogp | 3.6 |
| Mlogp | 2.3 |
| Silicos-it log p | 5.09 |
| Consensus log p | 3.32 |
| Esol log s | -4.07 |
| Esol solubility (mg/ml) | 3.29E-02 |
| Esol solubility (mol/l) | 8.55E-05 |
| Esol class | Moderately |
| Ali log s | -4.07 |
| Ali solubility (mg/ml) | 3.27E-02 |
| Ali solubility (mol/l) | 8.51E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.32 |
| Silicos-it solubility (mg/ml) | 1.86E-05 |
| Silicos-it solubility (mol/l) | 4.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.74 |
| 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 | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.138 |
| Logd | 3.371 |
| Logp | 3.987 |
| F (20%) | 0.005 |
| F (30%) | 0.933 |
| Mdck | 5.34E-06 |
| Ppb | 0.9741 |
| Vdss | 0.998 |
| Fu | 0.0436 |
| Cyp1a2-inh | 0.875 |
| Cyp1a2-sub | 0.617 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.06 |
| Cl | 5.52 |
| T12 | 0.504 |
| H-ht | 0.916 |
| Dili | 0.907 |
| Roa | 0.858 |
| Fdamdd | 0.935 |
| Skinsen | 0.69 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.278 |
| Bcf | 0.25 |
| Igc50 | 2.989 |
| Lc50 | 4.661 |
| Lc50dm | 5.776 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.98 |
| Nr-aromatase | 0.977 |
| Nr-er | 0.174 |
| Nr-er-lbd | 0.041 |
| Nr-ppar-gamma | 0.878 |
| Sr-are | 0.882 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.66 |
| Sr-mmp | 0.846 |
| Sr-p53 | 0.863 |
| Vol | 375.937 |
| Dense | 1.022 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.644 |
| Fsp3 | 3.033 |
| Mce-18 | 0.3 |
| Natural product-likeness | 50.077 |
| Alarm nmr | -0.822 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |