| General Information | |
|---|---|
| ZINC ID | ZINC000071329060 |
| Molecular Weight (Da) | 404 |
| SMILES | Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2F)c1-c1ccccc1 |
| Molecular Formula | C23F1N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.581 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 3.503 |
| Activity (Ki) in nM | 2187.762 |
| Polar Surface Area (PSA) | 79.94 |
| 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 | 1.03309059 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 2.66 |
| Xlogp3 | 3.61 |
| Wlogp | 4.21 |
| Mlogp | 2.53 |
| Silicos-it log p | 4.06 |
| Consensus log p | 3.41 |
| Esol log s | -4.71 |
| Esol solubility (mg/ml) | 7.87E-03 |
| Esol solubility (mol/l) | 1.94E-05 |
| Esol class | Moderately |
| Ali log s | -4.98 |
| Ali solubility (mg/ml) | 4.27E-03 |
| Ali solubility (mol/l) | 1.06E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.23 |
| Silicos-it solubility (mg/ml) | 2.37E-05 |
| Silicos-it solubility (mol/l) | 5.86E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.2 |
| 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 | 2 |
| Synthetic accessibility | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.806 |
| Logd | 2.911 |
| Logp | 2.98 |
| F (20%) | 0.005 |
| F (30%) | 0.007 |
| Mdck | 7.15E-05 |
| Ppb | 0.943 |
| Vdss | 0.674 |
| Fu | 0.0392 |
| Cyp1a2-inh | 0.37 |
| Cyp1a2-sub | 0.087 |
| Cyp2c19-inh | 0.676 |
| Cyp2c19-sub | 0.076 |
| Cl | 4.272 |
| T12 | 0.13 |
| H-ht | 0.931 |
| Dili | 0.979 |
| Roa | 0.817 |
| Fdamdd | 0.66 |
| Skinsen | 0.112 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.913 |
| Bcf | 0.883 |
| Igc50 | 2.865 |
| Lc50 | 4.349 |
| Lc50dm | 5.244 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.865 |
| Nr-aromatase | 0.903 |
| Nr-er | 0.714 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.645 |
| Sr-are | 0.804 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.079 |
| Sr-mmp | 0.616 |
| Sr-p53 | 0.952 |
| Vol | 410.772 |
| Dense | 0.984 |
| Flex | 25 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.718 |
| Fsp3 | 2.609 |
| Mce-18 | 0.261 |
| Natural product-likeness | 53.931 |
| Alarm nmr | -1.521 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |