| General Information | |
|---|---|
| ZINC ID | ZINC000040919067 |
| Molecular Weight (Da) | 419 |
| SMILES | O=C(NCC1CCOCC1)c1cnc(Nc2cccc(C(F)(F)F)c2)cc1C1CC1 |
| Molecular Formula | C22F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.833 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 4.164 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.73726576 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.19 |
| Xlogp3 | 4.4 |
| Wlogp | 5.97 |
| Mlogp | 3.47 |
| Silicos-it log p | 4.71 |
| Consensus log p | 4.35 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 4.39E-03 |
| Esol solubility (mol/l) | 1.05E-05 |
| Esol class | Moderately |
| Ali log s | -5.45 |
| Ali solubility (mg/ml) | 1.50E-03 |
| Ali solubility (mol/l) | 3.59E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.29 |
| Silicos-it solubility (mg/ml) | 2.17E-05 |
| Silicos-it solubility (mol/l) | 5.16E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.73 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.852 |
| Logd | 3.999 |
| Logp | 4.453 |
| F (20%) | 0.005 |
| F (30%) | 0.055 |
| Mdck | 1.54E-05 |
| Ppb | 0.9698 |
| Vdss | 0.991 |
| Fu | 0.0232 |
| Cyp1a2-inh | 0.319 |
| Cyp1a2-sub | 0.503 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.088 |
| Cl | 4.554 |
| T12 | 0.046 |
| H-ht | 0.931 |
| Dili | 0.186 |
| Roa | 0.956 |
| Fdamdd | 0.961 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.591 |
| Bcf | 1.732 |
| Igc50 | 4.49 |
| Lc50 | 5.28 |
| Lc50dm | 6.68 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.905 |
| Nr-aromatase | 0.97 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.038 |
| Sr-are | 0.546 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.784 |
| Sr-mmp | 0.814 |
| Sr-p53 | 0.534 |
| Vol | 405.16 |
| Dense | 1.035 |
| Flex | 23 |
| Nstereo | 0.304 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.759 |
| Fsp3 | 3.02 |
| Mce-18 | 0.455 |
| Natural product-likeness | 57.5 |
| Alarm nmr | -1.069 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |