| General Information | |
|---|---|
| ZINC ID | ZINC000071317821 |
| Molecular Weight (Da) | 405 |
| SMILES | O=C(N[C@H](c1ccccn1)C(F)(F)F)c1nc(N2CCOCC2)n2ccccc12 |
| Molecular Formula | C19F3N5O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.093 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 2.609 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 72.28 |
| 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 | 0.80728721 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.28 |
| Xlogp3 | 3.15 |
| Wlogp | 3.15 |
| Mlogp | 1.46 |
| Silicos-it log p | 2 |
| Consensus log p | 2.61 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 0.0192 |
| Esol solubility (mol/l) | 0.0000474 |
| Esol class | Moderately |
| Ali log s | -4.33 |
| Ali solubility (mg/ml) | 0.0191 |
| Ali solubility (mol/l) | 0.0000471 |
| Ali class | Moderately |
| Silicos-it logsw | -5.27 |
| Silicos-it solubility (mg/ml) | 0.00218 |
| Silicos-it solubility (mol/l) | 0.00000538 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.54 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.195 |
| Logd | 3.246 |
| Logp | 2.851 |
| F (20%) | 0.005 |
| F (30%) | 0.01 |
| Mdck | 2.74E-05 |
| Ppb | 0.9215 |
| Vdss | 0.93 |
| Fu | 0.0634 |
| Cyp1a2-inh | 0.457 |
| Cyp1a2-sub | 0.343 |
| Cyp2c19-inh | 0.715 |
| Cyp2c19-sub | 0.477 |
| Cl | 5.024 |
| T12 | 0.186 |
| H-ht | 0.97 |
| Dili | 0.976 |
| Roa | 0.008 |
| Fdamdd | 0.972 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.679 |
| Bcf | 0.562 |
| Igc50 | 1.853 |
| Lc50 | 3.268 |
| Lc50dm | 4.018 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.684 |
| Nr-aromatase | 0.703 |
| Nr-er | 0.212 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.492 |
| Sr-are | 0.406 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.225 |
| Sr-p53 | 0.408 |
| Vol | 372.63 |
| Dense | 1.087 |
| Flex | 0.261 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.723 |
| Synth | 3.192 |
| Fsp3 | 0.316 |
| Mce-18 | 76.36 |
| Natural product-likeness | -1.85 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |