| General Information | |
|---|---|
| ZINC ID | ZINC000082155158 |
| Molecular Weight (Da) | 504 |
| SMILES | COC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1 |
| Molecular Formula | C23F3N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.796 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 5.54 |
| Activity (Ki) in nM | 16.982 |
| Polar Surface Area (PSA) | 89.88 |
| 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 | 0.75087833 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.72 |
| Xlogp3 | 4.79 |
| Wlogp | 6.89 |
| Mlogp | 3.35 |
| Silicos-it log p | 3.85 |
| Consensus log p | 4.52 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 1.54E-03 |
| Esol solubility (mol/l) | 3.05E-06 |
| Esol class | Moderately |
| Ali log s | -6.41 |
| Ali solubility (mg/ml) | 1.96E-04 |
| Ali solubility (mol/l) | 3.90E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 3.86E-04 |
| Silicos-it solubility (mol/l) | 7.67E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.97 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.302 |
| Logd | 3.183 |
| Logp | 3.515 |
| F (20%) | 0.022 |
| F (30%) | 0.364 |
| Mdck | 1.62E-05 |
| Ppb | 0.9162 |
| Vdss | 1.234 |
| Fu | 0.1075 |
| Cyp1a2-inh | 0.08 |
| Cyp1a2-sub | 0.915 |
| Cyp2c19-inh | 0.793 |
| Cyp2c19-sub | 0.853 |
| Cl | 3.809 |
| T12 | 0.026 |
| H-ht | 0.969 |
| Dili | 0.88 |
| Roa | 0.576 |
| Fdamdd | 0.913 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.833 |
| Bcf | 1.117 |
| Igc50 | 4.194 |
| Lc50 | 5.279 |
| Lc50dm | 6.3 |
| Nr-ar | 0.306 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.055 |
| Nr-aromatase | 0.632 |
| Nr-er | 0.208 |
| Nr-er-lbd | 0.165 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.652 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.151 |
| Sr-mmp | 0.212 |
| Sr-p53 | 0.525 |
| Vol | 472.375 |
| Dense | 1.065 |
| Flex | 19 |
| Nstereo | 0.526 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 3 |
| Synth | 0.559 |
| Fsp3 | 2.813 |
| Mce-18 | 0.652 |
| Natural product-likeness | 58.842 |
| Alarm nmr | -1.712 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |