| General Information | |
|---|---|
| ZINC ID | ZINC000029124624 |
| Molecular Weight (Da) | 414 |
| SMILES | Cn1c(C(C)(C)C)c/c(=NC(=O)c2cccc(C(F)(F)F)c2Cl)n1CC1CC1 |
| Molecular Formula | C20Cl1F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.222 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.877 |
| Activity (Ki) in nM | 2187.76 |
| 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 | 0.84 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.99 |
| Xlogp3 | 5.71 |
| Wlogp | 6.04 |
| Mlogp | 4.59 |
| Silicos-it log p | 5.5 |
| Consensus log p | 5.17 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 0.000523 |
| Esol solubility (mol/l) | 0.00000126 |
| Esol class | Moderately |
| Ali log s | -6.3 |
| Ali solubility (mg/ml) | 0.000207 |
| Ali solubility (mol/l) | 0.00000049 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 0.000317 |
| Silicos-it solubility (mol/l) | 0.00000076 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.495 |
| Logd | 3.743 |
| Logp | 4.961 |
| F (20%) | 0.029 |
| F (30%) | 0.2 |
| Mdck | - |
| Ppb | 97.52% |
| Vdss | 4.288 |
| Fu | 1.63% |
| Cyp1a2-inh | 0.452 |
| Cyp1a2-sub | 0.928 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.747 |
| Cl | 8.703 |
| T12 | 0.043 |
| H-ht | 0.795 |
| Dili | 0.708 |
| Roa | 0.791 |
| Fdamdd | 0.887 |
| Skinsen | 0.036 |
| Ec | 0.004 |
| Ei | 0.019 |
| Respiratory | 0.91 |
| Bcf | 1.803 |
| Igc50 | 4.684 |
| Lc50 | 6.152 |
| Lc50dm | 6.267 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.028 |
| Nr-aromatase | 0.404 |
| Nr-er | 0.223 |
| Nr-er-lbd | 0.038 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.654 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.098 |
| Sr-mmp | 0.751 |
| Sr-p53 | 0.147 |
| Vol | 388.182 |
| Dense | 1.064 |
| Flex | 0.375 |
| 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 | 0.701 |
| Synth | 3.079 |
| Fsp3 | 0.5 |
| Mce-18 | 52.8 |
| Natural product-likeness | -1.22 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |