| General Information | |
|---|---|
| ZINC ID | ZINC000040874684 |
| Molecular Weight (Da) | 378 |
| SMILES | CC(C)c1cc(Nc2cccc(C#N)c2)ncc1C(=O)NCC1CCOCC1 |
| Molecular Formula | C22N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.399 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.472 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 87.04 |
| 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 | 0.91678661 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.27 |
| Xlogp3 | 3.45 |
| Wlogp | 3.98 |
| Mlogp | 1.99 |
| Silicos-it log p | 3.84 |
| Consensus log p | 3.31 |
| Esol log s | -4.22 |
| Esol solubility (mg/ml) | 2.31E-02 |
| Esol solubility (mol/l) | 6.09E-05 |
| Esol class | Moderately |
| Ali log s | -4.96 |
| Ali solubility (mg/ml) | 4.16E-03 |
| Ali solubility (mol/l) | 1.10E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 6.79E-05 |
| Silicos-it solubility (mol/l) | 1.79E-07 |
| Silicos-it class | Poorly 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.968 |
| Logd | 3.356 |
| Logp | 3.428 |
| F (20%) | 0.003 |
| F (30%) | 0.008 |
| Mdck | 1.22E-05 |
| Ppb | 0.9253 |
| Vdss | 0.63 |
| Fu | 0.0305 |
| Cyp1a2-inh | 0.772 |
| Cyp1a2-sub | 0.398 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.091 |
| Cl | 6.525 |
| T12 | 0.359 |
| H-ht | 0.924 |
| Dili | 0.509 |
| Roa | 0.858 |
| Fdamdd | 0.938 |
| Skinsen | 0.148 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.091 |
| Bcf | 0.847 |
| Igc50 | 4.087 |
| Lc50 | 4.646 |
| Lc50dm | 5.983 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.92 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.177 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.233 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.615 |
| Sr-mmp | 0.605 |
| Sr-p53 | 0.219 |
| Vol | 401.238 |
| Dense | 0.943 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.835 |
| Fsp3 | 3.041 |
| Mce-18 | 0.409 |
| Natural product-likeness | 39.484 |
| Alarm nmr | -1.188 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |