| General Information | |
|---|---|
| ZINC ID | ZINC000045289787 |
| Molecular Weight (Da) | 348 |
| SMILES | Cc1cc(F)c(NC(=O)[C@H]2CCCC[C@@H]2C)cc1CN1CCOCC1 |
| Molecular Formula | C20F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.766 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.782 |
| Activity (Ki) in nM | 37.154 |
| Polar Surface Area (PSA) | 41.57 |
| 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 | 0.66012024 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.9 |
| Xlogp3 | 3.54 |
| Wlogp | 3.43 |
| Mlogp | 2.96 |
| Silicos-it log p | 4.05 |
| Consensus log p | 3.58 |
| Esol log s | -4.08 |
| Esol solubility (mg/ml) | 2.91E-02 |
| Esol solubility (mol/l) | 8.35E-05 |
| Esol class | Moderately |
| Ali log s | -4.1 |
| Ali solubility (mg/ml) | 2.78E-02 |
| Ali solubility (mol/l) | 7.99E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.21 |
| Silicos-it solubility (mg/ml) | 2.15E-03 |
| Silicos-it solubility (mol/l) | 6.17E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.669 |
| Logd | 3.721 |
| Logp | 4.032 |
| F (20%) | 0.133 |
| F (30%) | 0.004 |
| Mdck | 3.26E-05 |
| Ppb | 0.9318 |
| Vdss | 1.547 |
| Fu | 0.0675 |
| Cyp1a2-inh | 0.13 |
| Cyp1a2-sub | 0.846 |
| Cyp2c19-inh | 0.843 |
| Cyp2c19-sub | 0.851 |
| Cl | 11.207 |
| T12 | 0.121 |
| H-ht | 0.669 |
| Dili | 0.874 |
| Roa | 0.714 |
| Fdamdd | 0.364 |
| Skinsen | 0.897 |
| Ec | 0.004 |
| Ei | 0.015 |
| Respiratory | 0.938 |
| Bcf | 1.168 |
| Igc50 | 2.625 |
| Lc50 | 3.837 |
| Lc50dm | 5.473 |
| Nr-ar | 0.091 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.704 |
| Nr-aromatase | 0.309 |
| Nr-er | 0.272 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.385 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.048 |
| Sr-mmp | 0.182 |
| Sr-p53 | 0.043 |
| Vol | 363.902 |
| Dense | 0.957 |
| Flex | 19 |
| Nstereo | 0.263 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.901 |
| Fsp3 | 3.024 |
| Mce-18 | 0.65 |
| Natural product-likeness | 61.303 |
| Alarm nmr | -1.519 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |