| General Information | |
|---|---|
| ZINC ID | ZINC000038252535 |
| Molecular Weight (Da) | 371 |
| SMILES | Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12 |
| Molecular Formula | C19Cl1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.374 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 2.801 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 70.25 |
| 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 | 1.01227116 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 2.32 |
| Xlogp3 | 2.93 |
| Wlogp | 3.36 |
| Mlogp | 1.74 |
| Silicos-it log p | 3.66 |
| Consensus log p | 2.8 |
| Esol log s | -4.15 |
| Esol solubility (mg/ml) | 0.0264 |
| Esol solubility (mol/l) | 0.0000711 |
| Esol class | Moderately |
| Ali log s | -4.07 |
| Ali solubility (mg/ml) | 0.0318 |
| Ali solubility (mol/l) | 0.0000857 |
| Ali class | Moderately |
| Silicos-it logsw | -6.56 |
| Silicos-it solubility (mg/ml) | 0.000101 |
| Silicos-it solubility (mol/l) | 0.00000027 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| 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 | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.253 |
| Logd | 3.237 |
| Logp | 3.526 |
| F (20%) | 0.008 |
| F (30%) | 0.058 |
| Mdck | 7.93E-06 |
| Ppb | 0.9506 |
| Vdss | 1.244 |
| Fu | 0.0676 |
| Cyp1a2-inh | 0.89 |
| Cyp1a2-sub | 0.795 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.071 |
| Cl | 4.47 |
| T12 | 0.784 |
| H-ht | 0.944 |
| Dili | 0.929 |
| Roa | 0.888 |
| Fdamdd | 0.852 |
| Skinsen | 0.633 |
| Ec | 0.004 |
| Ei | 0.04 |
| Respiratory | 0.511 |
| Bcf | 0.322 |
| Igc50 | 2.76 |
| Lc50 | 4.502 |
| Lc50dm | 5.578 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.976 |
| Nr-aromatase | 0.961 |
| Nr-er | 0.106 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.13 |
| Sr-are | 0.626 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.383 |
| Sr-mmp | 0.735 |
| Sr-p53 | 0.217 |
| 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 | 0.727 |
| Synth | 2.968 |
| Fsp3 | 0.263 |
| Mce-18 | 49 |
| Natural product-likeness | -1.313 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |