| General Information | |
|---|---|
| ZINC ID | ZINC000029124476 |
| Molecular Weight (Da) | 411 |
| SMILES | Cn1c(C(C)(C)C)c/c(=NC(=O)c2cccc(C(F)(F)F)c2F)n1CC1CCC1 |
| Molecular Formula | C21F4N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.234 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.874 |
| Activity (Ki) in nM | 933.254 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.8768351 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.05 |
| Xlogp3 | 5.73 |
| Wlogp | 6.4 |
| Mlogp | 4.7 |
| Silicos-it log p | 5.53 |
| Consensus log p | 5.28 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000536 |
| Esol solubility (mol/l) | 0.0000013 |
| Esol class | Moderately |
| Ali log s | -6.32 |
| Ali solubility (mg/ml) | 0.000196 |
| Ali solubility (mol/l) | 0.00000047 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.06 |
| Silicos-it solubility (mg/ml) | 0.000358 |
| Silicos-it solubility (mol/l) | 0.00000087 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.74 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.802 |
| Logd | 4.102 |
| Logp | 5.154 |
| F (20%) | 0.337 |
| F (30%) | 0.207 |
| Mdck | - |
| Ppb | 96.80% |
| Vdss | 4.479 |
| Fu | 1.66% |
| Cyp1a2-inh | 0.303 |
| Cyp1a2-sub | 0.907 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.799 |
| Cl | 8.418 |
| T12 | 0.036 |
| H-ht | 0.788 |
| Dili | 0.606 |
| Roa | 0.719 |
| Fdamdd | 0.844 |
| Skinsen | 0.038 |
| Ec | 0.004 |
| Ei | 0.022 |
| Respiratory | 0.879 |
| Bcf | 1.451 |
| Igc50 | 4.467 |
| Lc50 | 5.927 |
| Lc50dm | 6.655 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.041 |
| Nr-aromatase | 0.381 |
| Nr-er | 0.259 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.146 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.06 |
| Sr-mmp | 0.751 |
| Sr-p53 | 0.114 |
| Vol | 396.335 |
| Dense | 1.037 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.668 |
| Synth | 3.07 |
| Fsp3 | 0.524 |
| Mce-18 | 54 |
| Natural product-likeness | -1.203 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |