| General Information | |
|---|---|
| ZINC ID | ZINC000095559135 |
| Molecular Weight (Da) | 370 |
| SMILES | CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2 |
| Molecular Formula | C18F2N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.129 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.615 |
| Activity (Ki) in nM | 5.37 |
| Polar Surface Area (PSA) | 77.65 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.54441261 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.3 |
| Xlogp3 | 4.46 |
| Wlogp | 4.36 |
| Mlogp | 2.98 |
| Silicos-it log p | 5.16 |
| Consensus log p | 4.05 |
| Esol log s | -4.7 |
| Esol solubility (mg/ml) | 0.00741 |
| Esol solubility (mol/l) | 0.00002 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.000574 |
| Ali solubility (mol/l) | 0.00000155 |
| Ali class | Moderately |
| Silicos-it logsw | -5 |
| Silicos-it solubility (mg/ml) | 0.00371 |
| Silicos-it solubility (mol/l) | 0.00001 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.39 |
| 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 | 2 |
| Synthetic accessibility | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.828 |
| Logd | 3.815 |
| Logp | 4.227 |
| F (20%) | 0.13 |
| F (30%) | 0.327 |
| Mdck | 1.44E-05 |
| Ppb | 0.9752 |
| Vdss | 1.075 |
| Fu | 0.0363 |
| Cyp1a2-inh | 0.209 |
| Cyp1a2-sub | 0.355 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.822 |
| Cl | 3.235 |
| T12 | 0.049 |
| H-ht | 0.713 |
| Dili | 0.34 |
| Roa | 0.878 |
| Fdamdd | 0.863 |
| Skinsen | 0.379 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.549 |
| Bcf | 1.103 |
| Igc50 | 3.239 |
| Lc50 | 4.179 |
| Lc50dm | 4.33 |
| Nr-ar | 0.721 |
| Nr-ar-lbd | 0.606 |
| Nr-ahr | 0.914 |
| Nr-aromatase | 0.123 |
| Nr-er | 0.383 |
| Nr-er-lbd | 0.567 |
| Nr-ppar-gamma | 0.959 |
| Sr-are | 0.393 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.072 |
| Sr-mmp | 0.869 |
| Sr-p53 | 0.184 |
| Vol | 353.887 |
| Dense | 1.046 |
| Flex | 0.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.871 |
| Synth | 2.689 |
| Fsp3 | 0.667 |
| Mce-18 | 54.267 |
| Natural product-likeness | -1.804 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |