| General Information | |
|---|---|
| ZINC ID | ZINC000299822786 |
| Molecular Weight (Da) | 359 |
| SMILES | CC1CCC(NC(=O)c2cc3cccnc3n(CCCCF)c2=O)CC1 |
| Molecular Formula | C20F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.427 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.877 |
| Activity (Ki) in nM | 1000 |
| 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 | 1.01088488 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.67 |
| Xlogp3 | 3.39 |
| Wlogp | 3.87 |
| Mlogp | 3.33 |
| Silicos-it log p | 3.76 |
| Consensus log p | 3.61 |
| Esol log s | -4.03 |
| Esol solubility (mg/ml) | 0.0338 |
| Esol solubility (mol/l) | 0.000094 |
| Esol class | Moderately |
| Ali log s | -4.41 |
| Ali solubility (mg/ml) | 0.0139 |
| Ali solubility (mol/l) | 0.0000387 |
| Ali class | Moderately |
| Silicos-it logsw | -5.86 |
| Silicos-it solubility (mg/ml) | 0.000501 |
| Silicos-it solubility (mol/l) | 0.00000139 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.077 |
| Logd | 3.244 |
| Logp | 3.535 |
| F (20%) | 0.006 |
| F (30%) | 0.071 |
| Mdck | - |
| Ppb | 88.09% |
| Vdss | 1.932 |
| Fu | 5.87% |
| Cyp1a2-inh | 0.428 |
| Cyp1a2-sub | 0.149 |
| Cyp2c19-inh | 0.666 |
| Cyp2c19-sub | 0.217 |
| Cl | 5.214 |
| T12 | 0.076 |
| H-ht | 0.941 |
| Dili | 0.608 |
| Roa | 0.836 |
| Fdamdd | 0.623 |
| Skinsen | 0.199 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.894 |
| Bcf | 0.922 |
| Igc50 | 3.776 |
| Lc50 | 4.57 |
| Lc50dm | 4.984 |
| Nr-ar | 0.166 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.262 |
| Nr-aromatase | 0.542 |
| Nr-er | 0.215 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.038 |
| Sr-are | 0.401 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.378 |
| Sr-mmp | 0.412 |
| Sr-p53 | 0.649 |
| Vol | 369.626 |
| Dense | 0.972 |
| Flex | 0.368 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.804 |
| Synth | 2.478 |
| Fsp3 | 0.55 |
| Mce-18 | 40.581 |
| Natural product-likeness | -1.381 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |