| General Information | |
|---|---|
| ZINC ID | ZINC000034951297 |
| Molecular Weight (Da) | 371 |
| SMILES | Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21 |
| Molecular Formula | C19Cl1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.818 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 2.809 |
| Activity (Ki) in nM | 5.012 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95951837 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.05 |
| Xlogp3 | 2.52 |
| Wlogp | 3.06 |
| Mlogp | 2.01 |
| Silicos-it log p | 2.62 |
| Consensus log p | 2.65 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 0.0478 |
| Esol solubility (mol/l) | 0.000129 |
| Esol class | Soluble |
| Ali log s | -3.41 |
| Ali solubility (mg/ml) | 0.143 |
| Ali solubility (mol/l) | 0.000386 |
| Ali class | Soluble |
| Silicos-it logsw | -5.74 |
| Silicos-it solubility (mg/ml) | 0.000678 |
| Silicos-it solubility (mol/l) | 0.00000183 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.77 |
| 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 | 2.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.341 |
| Logd | 3.35 |
| Logp | 3.149 |
| F (20%) | 0.051 |
| F (30%) | 0.781 |
| Mdck | 1.36E-05 |
| Ppb | 0.9111 |
| Vdss | 1.97 |
| Fu | 0.1036 |
| Cyp1a2-inh | 0.916 |
| Cyp1a2-sub | 0.735 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.315 |
| Cl | 5.102 |
| T12 | 0.566 |
| H-ht | 0.91 |
| Dili | 0.927 |
| Roa | 0.815 |
| Fdamdd | 0.366 |
| Skinsen | 0.189 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.138 |
| Bcf | 0.529 |
| Igc50 | 2.847 |
| Lc50 | 3.92 |
| Lc50dm | 4.902 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.932 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.162 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.436 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.651 |
| Sr-mmp | 0.585 |
| Sr-p53 | 0.047 |
| Vol | 358.641 |
| Dense | 1.032 |
| 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 | 1 |
| Toxicophores | 2 |
| Qed | 0.754 |
| Synth | 2.951 |
| Fsp3 | 0.263 |
| Mce-18 | 49 |
| Natural product-likeness | -1.331 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |