| General Information | |
|---|---|
| ZINC ID | ZINC000113258129 |
| Molecular Weight (Da) | 454 |
| SMILES | C[C@H](NS(=O)(=O)/C=C/c1n[nH]c2c1CCCC[C@@H]2Cc1cccc(F)c1)c1ccccc1 |
| Molecular Formula | C25F1N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.867 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.072 |
| Activity (Ki) in nM | 8.913 |
| Polar Surface Area (PSA) | 83.23 |
| 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 | 0.9448266 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.1 |
| Xlogp3 | 5.16 |
| Wlogp | 6.32 |
| Mlogp | 3.56 |
| Silicos-it log p | 5.24 |
| Consensus log p | 4.68 |
| Esol log s | -5.83 |
| Esol solubility (mg/ml) | 6.65E-04 |
| Esol solubility (mol/l) | 1.47E-06 |
| Esol class | Moderately |
| Ali log s | -6.65 |
| Ali solubility (mg/ml) | 1.01E-04 |
| Ali solubility (mol/l) | 2.22E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.48 |
| Silicos-it solubility (mg/ml) | 1.48E-06 |
| Silicos-it solubility (mol/l) | 3.27E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| Lipinski number of violations | 0 |
| 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 | 4.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.365 |
| Logd | 4.334 |
| Logp | 5.747 |
| F (20%) | 0.005 |
| F (30%) | 0.005 |
| Mdck | 2.22E-05 |
| Ppb | 0.9861 |
| Vdss | 1.055 |
| Fu | 0.0065 |
| Cyp1a2-inh | 0.926 |
| Cyp1a2-sub | 0.704 |
| Cyp2c19-inh | 0.972 |
| Cyp2c19-sub | 0.218 |
| Cl | 3.581 |
| T12 | 0.034 |
| H-ht | 0.774 |
| Dili | 0.973 |
| Roa | 0.153 |
| Fdamdd | 0.99 |
| Skinsen | 0.127 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.975 |
| Bcf | 1.26 |
| Igc50 | 4.616 |
| Lc50 | 5.472 |
| Lc50dm | 5.706 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.052 |
| Nr-ahr | 0.076 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.196 |
| Nr-er-lbd | 0.101 |
| Nr-ppar-gamma | 0.969 |
| Sr-are | 0.552 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.074 |
| Sr-mmp | 0.735 |
| Sr-p53 | 0.583 |
| Vol | 458.149 |
| Dense | 0.989 |
| Flex | 26 |
| Nstereo | 0.269 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0 |
| Synth | 0.48 |
| Fsp3 | 3.605 |
| Mce-18 | 0.32 |
| Natural product-likeness | 75.97 |
| Alarm nmr | -0.882 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |