| General Information | |
|---|---|
| ZINC ID | ZINC000084618146 |
| Molecular Weight (Da) | 342 |
| SMILES | O=C(NC1CCCCCC1)c1cccnc1OCc1ccc(F)cc1 |
| Molecular Formula | C20F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.599 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 4.516 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 1.07368111 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.36 |
| Xlogp3 | 4.38 |
| Wlogp | 4.52 |
| Mlogp | 3.38 |
| Silicos-it log p | 4.29 |
| Consensus log p | 3.99 |
| Esol log s | -4.68 |
| Esol solubility (mg/ml) | 0.00713 |
| Esol solubility (mol/l) | 0.0000208 |
| Esol class | Moderately |
| Ali log s | -5.17 |
| Ali solubility (mg/ml) | 0.0023 |
| Ali solubility (mol/l) | 0.00000673 |
| Ali class | Moderately |
| Silicos-it logsw | -6.65 |
| Silicos-it solubility (mg/ml) | 0.000077 |
| Silicos-it solubility (mol/l) | 0.00000022 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| 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 | 2.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.039 |
| Logd | 3.793 |
| Logp | 4.4 |
| F (20%) | 0.004 |
| F (30%) | 0.024 |
| Mdck | 2.00E-05 |
| Ppb | 0.9679 |
| Vdss | 2.176 |
| Fu | 0.0167 |
| Cyp1a2-inh | 0.823 |
| Cyp1a2-sub | 0.184 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.12 |
| Cl | 4.507 |
| T12 | 0.042 |
| H-ht | 0.606 |
| Dili | 0.854 |
| Roa | 0.142 |
| Fdamdd | 0.879 |
| Skinsen | 0.16 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.638 |
| Bcf | 1.007 |
| Igc50 | 4.385 |
| Lc50 | 5.116 |
| Lc50dm | 6.217 |
| Nr-ar | 0.202 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.29 |
| Nr-aromatase | 0.834 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.817 |
| Sr-are | 0.424 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.407 |
| Sr-mmp | 0.713 |
| Sr-p53 | 0.352 |
| Vol | 355.993 |
| Dense | 0.961 |
| Flex | 0.3 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.826 |
| Synth | 1.948 |
| Fsp3 | 0.4 |
| Mce-18 | 37.5 |
| Natural product-likeness | -1.508 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |