| General Information | |
|---|---|
| ZINC ID | ZINC000040430240 |
| Molecular Weight (Da) | 412 |
| SMILES | C[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccc(F)cc1 |
| Molecular Formula | C22F1N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.583 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.511 |
| Activity (Ki) in nM | 234.423 |
| Polar Surface Area (PSA) | 68.5 |
| 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 | 0.86981147 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.16 |
| Xlogp3 | 2.75 |
| Wlogp | 2.31 |
| Mlogp | 3.04 |
| Silicos-it log p | 2.36 |
| Consensus log p | 2.92 |
| Esol log s | -4.04 |
| Esol solubility (mg/ml) | 3.78E-02 |
| Esol solubility (mol/l) | 9.17E-05 |
| Esol class | Moderately |
| Ali log s | -3.84 |
| Ali solubility (mg/ml) | 5.92E-02 |
| Ali solubility (mol/l) | 1.43E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.31 |
| Silicos-it solubility (mg/ml) | 2.04E-03 |
| Silicos-it solubility (mol/l) | 4.94E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.86 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.79 |
| Logd | 3.173 |
| Logp | 3.238 |
| F (20%) | 0.009 |
| F (30%) | 0.012 |
| Mdck | 3.66E-05 |
| Ppb | 0.8618 |
| Vdss | 0.981 |
| Fu | 0.0932 |
| Cyp1a2-inh | 0.051 |
| Cyp1a2-sub | 0.227 |
| Cyp2c19-inh | 0.469 |
| Cyp2c19-sub | 0.664 |
| Cl | 5.004 |
| T12 | 0.402 |
| H-ht | 0.84 |
| Dili | 0.754 |
| Roa | 0.018 |
| Fdamdd | 0.165 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.358 |
| Bcf | 0.844 |
| Igc50 | 2.54 |
| Lc50 | 4.391 |
| Lc50dm | 5.246 |
| Nr-ar | 0.553 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.208 |
| Nr-aromatase | 0.025 |
| Nr-er | 0.21 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.547 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.055 |
| Sr-p53 | 0.01 |
| Vol | 410.176 |
| Dense | 1.005 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.7 |
| Fsp3 | 2.788 |
| Mce-18 | 0.364 |
| Natural product-likeness | 71.867 |
| Alarm nmr | -1.556 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |