| General Information | |
|---|---|
| ZINC ID | ZINC000299830360 |
| Molecular Weight (Da) | 388 |
| SMILES | CC1CCC(NC(=O)c2cc3cccnc3n(CCCCCCF)c2=O)CC1 |
| Molecular Formula | C22F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.629 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 4.79 |
| Activity (Ki) in nM | 1.445 |
| 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 | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.997 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.18 |
| Xlogp3 | 4.1 |
| Wlogp | 4.66 |
| Mlogp | 3.77 |
| Silicos-it log p | 4.56 |
| Consensus log p | 4.25 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 0.0124 |
| Esol solubility (mol/l) | 0.0000319 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 0.00275 |
| Ali solubility (mol/l) | 0.00000709 |
| Ali class | Moderately |
| Silicos-it logsw | -6.64 |
| Silicos-it solubility (mg/ml) | 0.000088 |
| Silicos-it solubility (mol/l) | 0.00000022 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.75 |
| 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 | 3 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.545 |
| Logd | 3.746 |
| Logp | 4.481 |
| F (20%) | 0.182 |
| F (30%) | 0.043 |
| Mdck | 2.91E-05 |
| Ppb | 0.9431 |
| Vdss | 1.817 |
| Fu | 0.0284 |
| Cyp1a2-inh | 0.302 |
| Cyp1a2-sub | 0.176 |
| Cyp2c19-inh | 0.681 |
| Cyp2c19-sub | 0.171 |
| Cl | 5.001 |
| T12 | 0.049 |
| H-ht | 0.943 |
| Dili | 0.647 |
| Roa | 0.833 |
| Fdamdd | 0.592 |
| Skinsen | 0.231 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.88 |
| Bcf | 1.033 |
| Igc50 | 4.485 |
| Lc50 | 5.234 |
| Lc50dm | 5.218 |
| Nr-ar | 0.142 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.188 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.273 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.08 |
| Sr-are | 0.521 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.459 |
| Sr-mmp | 0.604 |
| Sr-p53 | 0.71 |
| Vol | 404.218 |
| Dense | 0.958 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.689 |
| Synth | 2.496 |
| Fsp3 | 0.591 |
| Mce-18 | 39.829 |
| Natural product-likeness | -1.244 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |