| General Information | |
|---|---|
| ZINC ID | ZINC000072124957 |
| Molecular Weight (Da) | 446 |
| SMILES | O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)(F)F |
| Molecular Formula | C23F3N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.219 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 4.369 |
| Activity (Ki) in nM | 3.162 |
| Polar Surface Area (PSA) | 56.75 |
| 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 | 0.68736875 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.77 |
| Xlogp3 | 3.24 |
| Wlogp | 3.88 |
| Mlogp | 2.53 |
| Silicos-it log p | 3.85 |
| Consensus log p | 3.45 |
| Esol log s | -4.46 |
| Esol solubility (mg/ml) | 1.53E-02 |
| Esol solubility (mol/l) | 3.43E-05 |
| Esol class | Moderately |
| Ali log s | -4.11 |
| Ali solubility (mg/ml) | 3.51E-02 |
| Ali solubility (mol/l) | 7.85E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.53 |
| Silicos-it solubility (mg/ml) | 1.33E-04 |
| Silicos-it solubility (mol/l) | 2.98E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.865 |
| Logd | 3.78 |
| Logp | 3.856 |
| F (20%) | 0.552 |
| F (30%) | 0.684 |
| Mdck | 1.05E-05 |
| Ppb | 0.8768 |
| Vdss | 2.089 |
| Fu | 0.1495 |
| Cyp1a2-inh | 0.27 |
| Cyp1a2-sub | 0.855 |
| Cyp2c19-inh | 0.669 |
| Cyp2c19-sub | 0.069 |
| Cl | 4.584 |
| T12 | 0.303 |
| H-ht | 0.929 |
| Dili | 0.369 |
| Roa | 0.297 |
| Fdamdd | 0.927 |
| Skinsen | 0.255 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.481 |
| Bcf | 1.252 |
| Igc50 | 4.508 |
| Lc50 | 5.673 |
| Lc50dm | 6.142 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.128 |
| Nr-aromatase | 0.244 |
| Nr-er | 0.176 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.488 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.66 |
| Sr-mmp | 0.3 |
| Sr-p53 | 0.054 |
| Vol | 430.817 |
| Dense | 1.036 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.622 |
| Fsp3 | 2.633 |
| Mce-18 | 0.391 |
| Natural product-likeness | 55.5 |
| Alarm nmr | -1.457 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |