| General Information | |
|---|---|
| ZINC ID | ZINC000072124710 |
| Molecular Weight (Da) | 475 |
| SMILES | CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)(F)C4)n3)cc2)C1=O |
| Molecular Formula | C25F3N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.908 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 4.536 |
| Activity (Ki) in nM | 0.501 |
| 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 | 1.04038345 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.25 |
| Xlogp3 | 3.87 |
| Wlogp | 4.35 |
| Mlogp | 2.8 |
| Silicos-it log p | 4.75 |
| Consensus log p | 4 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 4.54E-03 |
| Esol solubility (mol/l) | 9.57E-06 |
| Esol class | Moderately |
| Ali log s | -4.76 |
| Ali solubility (mg/ml) | 8.27E-03 |
| Ali solubility (mol/l) | 1.74E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.26 |
| Silicos-it solubility (mg/ml) | 2.61E-05 |
| Silicos-it solubility (mol/l) | 5.50E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.45 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.206 |
| Logd | 4.12 |
| Logp | 4.397 |
| F (20%) | 0.006 |
| F (30%) | 0.253 |
| Mdck | 1.34E-05 |
| Ppb | 0.9188 |
| Vdss | 1.986 |
| Fu | 0.0664 |
| Cyp1a2-inh | 0.192 |
| Cyp1a2-sub | 0.755 |
| Cyp2c19-inh | 0.775 |
| Cyp2c19-sub | 0.073 |
| Cl | 6.769 |
| T12 | 0.299 |
| H-ht | 0.966 |
| Dili | 0.441 |
| Roa | 0.367 |
| Fdamdd | 0.94 |
| Skinsen | 0.15 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.467 |
| Bcf | 1.44 |
| Igc50 | 4.329 |
| Lc50 | 5.723 |
| Lc50dm | 6.744 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.11 |
| Nr-aromatase | 0.71 |
| Nr-er | 0.168 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.608 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.458 |
| Sr-mmp | 0.336 |
| Sr-p53 | 0.04 |
| Vol | 465.409 |
| Dense | 1.019 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.548 |
| Fsp3 | 3.004 |
| Mce-18 | 0.44 |
| Natural product-likeness | 59.222 |
| Alarm nmr | -1.093 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |