| General Information | |
|---|---|
| ZINC ID | ZINC000103243436 |
| Molecular Weight (Da) | 410 |
| SMILES | Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3F)n(C3CCOCC3)c2n1 |
| Molecular Formula | C22F1N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.177 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 2.421 |
| Activity (Ki) in nM | 83.176 |
| Polar Surface Area (PSA) | 59.31 |
| 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 | 0.92824071 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.9 |
| Xlogp3 | 2.79 |
| Wlogp | 2.7 |
| Mlogp | 2.24 |
| Silicos-it log p | 2.75 |
| Consensus log p | 2.88 |
| Esol log s | -4.31 |
| Esol solubility (mg/ml) | 0.0199 |
| Esol solubility (mol/l) | 0.0000484 |
| Esol class | Moderately |
| Ali log s | -3.69 |
| Ali solubility (mg/ml) | 0.0834 |
| Ali solubility (mol/l) | 0.000203 |
| Ali class | Soluble |
| Silicos-it logsw | -5.5 |
| Silicos-it solubility (mg/ml) | 0.00129 |
| Silicos-it solubility (mol/l) | 0.00000313 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.82 |
| 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 | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.047 |
| Logd | 2.77 |
| Logp | 2.722 |
| F (20%) | 0.008 |
| F (30%) | 0.069 |
| Mdck | 1.51E-05 |
| Ppb | 0.6958 |
| Vdss | 1.586 |
| Fu | 0.3557 |
| Cyp1a2-inh | 0.202 |
| Cyp1a2-sub | 0.119 |
| Cyp2c19-inh | 0.218 |
| Cyp2c19-sub | 0.844 |
| Cl | 8.962 |
| T12 | 0.039 |
| H-ht | 0.921 |
| Dili | 0.761 |
| Roa | 0.564 |
| Fdamdd | 0.8 |
| Skinsen | 0.286 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.221 |
| Bcf | 1.586 |
| Igc50 | 2.229 |
| Lc50 | 3.207 |
| Lc50dm | 6.003 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.636 |
| Nr-aromatase | 0.02 |
| Nr-er | 0.192 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.788 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.244 |
| Sr-p53 | 0.633 |
| Vol | 408.669 |
| Dense | 1.004 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.662 |
| Synth | 2.629 |
| Fsp3 | 0.5 |
| Mce-18 | 66.182 |
| Natural product-likeness | -1.469 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |