| General Information | |
|---|---|
| ZINC ID | ZINC000103252307 |
| Molecular Weight (Da) | 446 |
| SMILES | O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCF |
| Molecular Formula | C25F2N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.153 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.605 |
| Activity (Ki) in nM | 40.738 |
| Polar Surface Area (PSA) | 72.95 |
| 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 | 1.03960132 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.49 |
| Xlogp3 | 4.7 |
| Wlogp | 6.17 |
| Mlogp | 3.75 |
| Silicos-it log p | 5.34 |
| Consensus log p | 4.69 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 1.18E-03 |
| Esol solubility (mol/l) | 2.64E-06 |
| Esol class | Moderately |
| Ali log s | -5.96 |
| Ali solubility (mg/ml) | 4.89E-04 |
| Ali solubility (mol/l) | 1.10E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.69 |
| Silicos-it solubility (mg/ml) | 9.05E-08 |
| Silicos-it solubility (mol/l) | 2.03E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.595 |
| Logd | 4.086 |
| Logp | 4.969 |
| F (20%) | 0.001 |
| F (30%) | 0.013 |
| Mdck | 1.40E-05 |
| Ppb | 0.9952 |
| Vdss | 2.483 |
| Fu | 0.0105 |
| Cyp1a2-inh | 0.925 |
| Cyp1a2-sub | 0.237 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.06 |
| Cl | 7.39 |
| T12 | 0.058 |
| H-ht | 0.985 |
| Dili | 0.974 |
| Roa | 0.889 |
| Fdamdd | 0.938 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.972 |
| Bcf | 2.102 |
| Igc50 | 4.482 |
| Lc50 | 5.495 |
| Lc50dm | 6.506 |
| Nr-ar | 0.429 |
| Nr-ar-lbd | 0.539 |
| Nr-ahr | 0.972 |
| Nr-aromatase | 0.061 |
| Nr-er | 0.546 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.195 |
| Sr-are | 0.902 |
| Sr-atad5 | 0.176 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.818 |
| Sr-p53 | 0.722 |
| Vol | 440.239 |
| Dense | 1.013 |
| Flex | 27 |
| Nstereo | 0.296 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 3 |
| Qed | 2 |
| Synth | 0.357 |
| Fsp3 | 2.371 |
| Mce-18 | 0.16 |
| Natural product-likeness | 26 |
| Alarm nmr | -2.013 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Rejected |
| Goldentriangle | Rejected |