| General Information | |
|---|---|
| ZINC ID | ZINC000035050288 |
| Molecular Weight (Da) | 379 |
| SMILES | O=C(NC1CCCCC1)c1cn(Cc2ccc(F)cc2)c2ncccc2c1=O |
| Molecular Formula | C22F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.04 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.281 |
| Activity (Ki) in nM | 12.882 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 1.05224275 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.77 |
| Xlogp3 | 3.85 |
| Wlogp | 4.07 |
| Mlogp | 3 |
| Silicos-it log p | 4.08 |
| Consensus log p | 3.75 |
| Esol log s | -4.71 |
| Esol solubility (mg/ml) | 0.00738 |
| Esol solubility (mol/l) | 0.0000195 |
| Esol class | Moderately |
| Ali log s | -4.89 |
| Ali solubility (mg/ml) | 0.00489 |
| Ali solubility (mol/l) | 0.0000129 |
| Ali class | Moderately |
| Silicos-it logsw | -6.99 |
| Silicos-it solubility (mg/ml) | 0.0000391 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| 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 | 2.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.033 |
| Logd | 3.135 |
| Logp | 3.734 |
| F (20%) | 0.004 |
| F (30%) | 0.694 |
| Mdck | 2.10E-05 |
| Ppb | 0.9246 |
| Vdss | 2.884 |
| Fu | 0.0567 |
| Cyp1a2-inh | 0.407 |
| Cyp1a2-sub | 0.113 |
| Cyp2c19-inh | 0.755 |
| Cyp2c19-sub | 0.091 |
| Cl | 2.666 |
| T12 | 0.038 |
| H-ht | 0.722 |
| Dili | 0.658 |
| Roa | 0.345 |
| Fdamdd | 0.896 |
| Skinsen | 0.224 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.384 |
| Bcf | 1 |
| Igc50 | 3.843 |
| Lc50 | 4.241 |
| Lc50dm | 6.245 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.271 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.23 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.84 |
| Sr-are | 0.514 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.627 |
| Sr-mmp | 0.522 |
| Sr-p53 | 0.203 |
| Vol | 387.752 |
| Dense | 0.978 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.753 |
| Synth | 2.158 |
| Fsp3 | 0.318 |
| Mce-18 | 50.69 |
| Natural product-likeness | -1.435 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |