| General Information | |
|---|---|
| ZINC ID | ZINC000068246113 |
| Molecular Weight (Da) | 471 |
| SMILES | CCCCn1nc(C(C)(C)C)s/c1=NC(=O)c1cc(C(F)(F)F)ccc1CN1CC(O)C1 |
| Molecular Formula | C22F3N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.478 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 5.68 |
| Activity (Ki) in nM | 1.622 |
| Polar Surface Area (PSA) | 98.96 |
| 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 | 0.77826023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.15 |
| Xlogp3 | 4.74 |
| Wlogp | 4.6 |
| Mlogp | 3.3 |
| Silicos-it log p | 5.91 |
| Consensus log p | 4.54 |
| Esol log s | -5.4 |
| Esol solubility (mg/ml) | 1.86E-03 |
| Esol solubility (mol/l) | 3.94E-06 |
| Esol class | Moderately |
| Ali log s | -6.55 |
| Ali solubility (mg/ml) | 1.33E-04 |
| Ali solubility (mol/l) | 2.83E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.93 |
| Silicos-it solubility (mg/ml) | 5.50E-04 |
| Silicos-it solubility (mol/l) | 1.17E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| 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 | 3 |
| Synthetic accessibility | 4.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.713 |
| Logd | 4.074 |
| Logp | 4.544 |
| F (20%) | 0.31 |
| F (30%) | 0.044 |
| Mdck | 1.39E-05 |
| Ppb | 0.9794 |
| Vdss | 1.483 |
| Fu | 0.0239 |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.859 |
| Cyp2c19-inh | 0.897 |
| Cyp2c19-sub | 0.872 |
| Cl | 5.165 |
| T12 | 0.025 |
| H-ht | 0.286 |
| Dili | 0.79 |
| Roa | 0.346 |
| Fdamdd | 0.877 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.359 |
| Bcf | 0.903 |
| Igc50 | 2.678 |
| Lc50 | 4.418 |
| Lc50dm | 4.476 |
| Nr-ar | 0.104 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.054 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.189 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.408 |
| Sr-are | 0.572 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.462 |
| Sr-p53 | 0.212 |
| Vol | 445.859 |
| Dense | 1.055 |
| Flex | 17 |
| Nstereo | 0.529 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.693 |
| Fsp3 | 2.96 |
| Mce-18 | 0.591 |
| Natural product-likeness | 52.114 |
| Alarm nmr | -1.623 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |