| General Information | |
|---|---|
| ZINC ID | ZINC000084635520 |
| Molecular Weight (Da) | 392 |
| SMILES | O=C(NC1CCCCCC1)c1cc2ccccc2n(Cc2ccc(F)cc2)c1=O |
| Molecular Formula | C24F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.783 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.519 |
| Activity (Ki) in nM | 11.4815 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.222 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.88 |
| Xlogp3 | 4.95 |
| Wlogp | 5.06 |
| Mlogp | 4.39 |
| Silicos-it log p | 4.88 |
| Consensus log p | 4.63 |
| Esol log s | -5.47 |
| Esol solubility (mg/ml) | 0.00133 |
| Esol solubility (mol/l) | 0.00000339 |
| Esol class | Moderately |
| Ali log s | -5.76 |
| Ali solubility (mg/ml) | 0.000681 |
| Ali solubility (mol/l) | 0.00000173 |
| Ali class | Moderately |
| Silicos-it logsw | -7.63 |
| Silicos-it solubility (mg/ml) | 0.00000926 |
| Silicos-it solubility (mol/l) | 2.36E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| Lipinski number of violations | 1 |
| 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 | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.73 |
| Logd | 4.088 |
| Logp | 4.988 |
| F (20%) | 0.449 |
| F (30%) | 0.974 |
| Mdck | - |
| Ppb | 98.02% |
| Vdss | 2.251 |
| Fu | 0.64% |
| Cyp1a2-inh | 0.456 |
| Cyp1a2-sub | 0.122 |
| Cyp2c19-inh | 0.799 |
| Cyp2c19-sub | 0.068 |
| Cl | 4.837 |
| T12 | 0.026 |
| H-ht | 0.783 |
| Dili | 0.505 |
| Roa | 0.118 |
| Fdamdd | 0.91 |
| Skinsen | 0.329 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.129 |
| Bcf | 1.265 |
| Igc50 | 4.898 |
| Lc50 | 5.317 |
| Lc50dm | 6.518 |
| Nr-ar | 0.054 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.45 |
| Nr-aromatase | 0.804 |
| Nr-er | 0.328 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.843 |
| Sr-are | 0.522 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.555 |
| Sr-mmp | 0.786 |
| Sr-p53 | 0.408 |
| Vol | 411.348 |
| Dense | 0.953 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.658 |
| Synth | 2.037 |
| Fsp3 | 0.333 |
| Mce-18 | 51.188 |
| Natural product-likeness | -1.345 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |