| General Information | |
|---|---|
| ZINC ID | ZINC000029125315 |
| Molecular Weight (Da) | 393 |
| SMILES | Cc1c(C(=O)/N=c2cc(C(C)(C)C)n(C)n2CC2CC2)cccc1C(F)(F)F |
| Molecular Formula | C21F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.458 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.698 |
| Activity (Ki) in nM | 4.365 |
| Polar Surface Area (PSA) | 39.29 |
| 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 | 0.84649878 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.01 |
| Xlogp3 | 5.45 |
| Wlogp | 5.69 |
| Mlogp | 5.14 |
| Silicos-it log p | 5.38 |
| Consensus log p | 5.13 |
| Esol log s | -5.61 |
| Esol solubility (mg/ml) | 0.000971 |
| Esol solubility (mol/l) | 0.00000247 |
| Esol class | Moderately |
| Ali log s | -6.03 |
| Ali solubility (mg/ml) | 0.000366 |
| Ali solubility (mol/l) | 0.00000092 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.91 |
| Silicos-it solubility (mg/ml) | 0.00049 |
| Silicos-it solubility (mol/l) | 0.00000124 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.475 |
| Logd | 4.146 |
| Logp | 4.989 |
| F (20%) | 0.096 |
| F (30%) | 0.676 |
| Mdck | 1.54E-05 |
| Ppb | 0.9637 |
| Vdss | 4.498 |
| Fu | 0.0239 |
| Cyp1a2-inh | 0.274 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.841 |
| Cyp2c19-sub | 0.877 |
| Cl | 8.874 |
| T12 | 0.041 |
| H-ht | 0.781 |
| Dili | 0.644 |
| Roa | 0.554 |
| Fdamdd | 0.834 |
| Skinsen | 0.034 |
| Ec | 0.004 |
| Ei | 0.03 |
| Respiratory | 0.865 |
| Bcf | 1.727 |
| Igc50 | 4.477 |
| Lc50 | 5.943 |
| Lc50dm | 6.214 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.328 |
| Nr-er | 0.205 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.668 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.103 |
| Sr-mmp | 0.707 |
| Sr-p53 | 0.069 |
| Vol | 390.267 |
| Dense | 1.008 |
| Flex | 0.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.751 |
| Synth | 3.056 |
| Fsp3 | 0.524 |
| Mce-18 | 52.5 |
| Natural product-likeness | -1.16 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |