| General Information | |
|---|---|
| ZINC ID | ZINC000072122926 |
| Molecular Weight (Da) | 489 |
| SMILES | CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O |
| Molecular Formula | C24F1N4O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.686 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 3.258 |
| Activity (Ki) in nM | 2.512 |
| Polar Surface Area (PSA) | 99.27 |
| 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 | 0.98161876 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.55 |
| Xlogp3 | 1.86 |
| Wlogp | 2.59 |
| Mlogp | 1.47 |
| Silicos-it log p | 3 |
| Consensus log p | 2.49 |
| Esol log s | -3.84 |
| Esol solubility (mg/ml) | 7.06E-02 |
| Esol solubility (mol/l) | 1.44E-04 |
| Esol class | Soluble |
| Ali log s | -3.57 |
| Ali solubility (mg/ml) | 1.33E-01 |
| Ali solubility (mol/l) | 2.72E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.34 |
| Silicos-it solubility (mg/ml) | 2.21E-04 |
| Silicos-it solubility (mol/l) | 4.53E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.96 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.001 |
| Logd | 2.605 |
| Logp | 2.277 |
| F (20%) | 0.012 |
| F (30%) | 0.014 |
| Mdck | 1.37E-05 |
| Ppb | 0.7369 |
| Vdss | 1.943 |
| Fu | 0.2338 |
| Cyp1a2-inh | 0.106 |
| Cyp1a2-sub | 0.136 |
| Cyp2c19-inh | 0.419 |
| Cyp2c19-sub | 0.145 |
| Cl | 5.685 |
| T12 | 0.736 |
| H-ht | 0.968 |
| Dili | 0.877 |
| Roa | 0.064 |
| Fdamdd | 0.728 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.217 |
| Bcf | 0.659 |
| Igc50 | 3.522 |
| Lc50 | 4.078 |
| Lc50dm | 5.591 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.063 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.069 |
| Nr-er-lbd | 0.666 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.044 |
| Sr-p53 | 0.162 |
| Vol | 472.067 |
| Dense | 1.034 |
| Flex | 26 |
| Nstereo | 0.269 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.549 |
| Fsp3 | 2.952 |
| Mce-18 | 0.417 |
| Natural product-likeness | 58.118 |
| Alarm nmr | -1.491 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |