| General Information | |
|---|---|
| ZINC ID | ZINC000095558438 |
| Molecular Weight (Da) | 397 |
| SMILES | O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2 |
| Molecular Formula | C19F2N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.448 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 2.957 |
| Activity (Ki) in nM | 56.234 |
| Polar Surface Area (PSA) | 80.89 |
| 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 | 0.4502716 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.21 |
| Xlogp3 | 3.71 |
| Wlogp | 3.03 |
| Mlogp | 2.38 |
| Silicos-it log p | 4.39 |
| Consensus log p | 3.34 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 1.65E-02 |
| Esol solubility (mol/l) | 4.14E-05 |
| Esol class | Moderately |
| Ali log s | -5.1 |
| Ali solubility (mg/ml) | 3.16E-03 |
| Ali solubility (mol/l) | 7.95E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.49 |
| Silicos-it solubility (mg/ml) | 1.28E-02 |
| Silicos-it solubility (mol/l) | 3.22E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.341 |
| Logd | 3.157 |
| Logp | 3.615 |
| F (20%) | 0.977 |
| F (30%) | 0.8 |
| Mdck | 1.30E-05 |
| Ppb | 0.9383 |
| Vdss | 1.467 |
| Fu | 0.0761 |
| Cyp1a2-inh | 0.202 |
| Cyp1a2-sub | 0.424 |
| Cyp2c19-inh | 0.432 |
| Cyp2c19-sub | 0.738 |
| Cl | 4.607 |
| T12 | 0.039 |
| H-ht | 0.548 |
| Dili | 0.513 |
| Roa | 0.863 |
| Fdamdd | 0.886 |
| Skinsen | 0.655 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.949 |
| Bcf | 0.97 |
| Igc50 | 3.084 |
| Lc50 | 3.816 |
| Lc50dm | 3.919 |
| Nr-ar | 0.685 |
| Nr-ar-lbd | 0.783 |
| Nr-ahr | 0.899 |
| Nr-aromatase | 0.064 |
| Nr-er | 0.182 |
| Nr-er-lbd | 0.562 |
| Nr-ppar-gamma | 0.933 |
| Sr-are | 0.251 |
| Sr-atad5 | 0.051 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.255 |
| Sr-p53 | 0.096 |
| Vol | 373.623 |
| Dense | 1.063 |
| Flex | 22 |
| Nstereo | 0.273 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.849 |
| Fsp3 | 2.526 |
| Mce-18 | 0.684 |
| Natural product-likeness | 63.25 |
| Alarm nmr | -2.089 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |