| General Information | |
|---|---|
| ZINC ID | ZINC000040938697 |
| Molecular Weight (Da) | 439 |
| SMILES | O=C(NCc1ccc(F)cc1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1N2 |
| Molecular Formula | C27F2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.316 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 5.994 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 53.49 |
| 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 | 1.04719901 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.04 |
| Ilogp | 3.45 |
| Xlogp3 | 5.58 |
| Wlogp | 6.05 |
| Mlogp | 4.84 |
| Silicos-it log p | 6.59 |
| Consensus log p | 5.3 |
| Esol log s | -6.29 |
| Esol solubility (mg/ml) | 0.000226 |
| Esol solubility (mol/l) | 0.00000051 |
| Esol class | Poorly sol |
| Ali log s | -6.46 |
| Ali solubility (mg/ml) | 0.000151 |
| Ali solubility (mol/l) | 0.00000034 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.15 |
| Silicos-it solubility (mg/ml) | 3.08E-09 |
| Silicos-it solubility (mol/l) | 7.01E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.08 |
| Logd | 4.042 |
| Logp | 5.813 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.39% |
| Vdss | 0.987 |
| Fu | 0.95% |
| Cyp1a2-inh | 0.621 |
| Cyp1a2-sub | 0.781 |
| Cyp2c19-inh | 0.772 |
| Cyp2c19-sub | 0.173 |
| Cl | 1.411 |
| T12 | 0.007 |
| H-ht | 0.925 |
| Dili | 0.868 |
| Roa | 0.067 |
| Fdamdd | 0.968 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.333 |
| Bcf | 2.572 |
| Igc50 | 5.202 |
| Lc50 | 6.968 |
| Lc50dm | 7.406 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.711 |
| Nr-aromatase | 0.909 |
| Nr-er | 0.487 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.828 |
| Sr-are | 0.723 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.284 |
| Sr-mmp | 0.888 |
| Sr-p53 | 0.387 |
| Vol | 449.771 |
| Dense | 0.976 |
| Flex | 0.167 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.498 |
| Synth | 2.921 |
| Fsp3 | 0.074 |
| Mce-18 | 79.793 |
| Natural product-likeness | -0.893 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |