| General Information | |
|---|---|
| ZINC ID | ZINC000071316313 |
| Molecular Weight (Da) | 453 |
| SMILES | O=C(Nc1cccc(C(F)(F)F)n1)c1nc(CN2CCS(=O)(=O)CC2)c2ccccn12 |
| Molecular Formula | C19F3N5O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.565 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 2.448 |
| Activity (Ki) in nM | 43.652 |
| Polar Surface Area (PSA) | 105.57 |
| 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 | 0.83239978 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 1.76 |
| Xlogp3 | 2.22 |
| Wlogp | 3.74 |
| Mlogp | 1.34 |
| Silicos-it log p | 1.61 |
| Consensus log p | 2.14 |
| Esol log s | -4.01 |
| Esol solubility (mg/ml) | 4.41E-02 |
| Esol solubility (mol/l) | 9.73E-05 |
| Esol class | Moderately |
| Ali log s | -4.06 |
| Ali solubility (mg/ml) | 3.94E-02 |
| Ali solubility (mol/l) | 8.69E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.76 |
| Silicos-it solubility (mg/ml) | 7.81E-04 |
| Silicos-it solubility (mol/l) | 1.72E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.49 |
| 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 | 1 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.649 |
| Logd | 1.798 |
| Logp | 1.061 |
| F (20%) | 0.004 |
| F (30%) | 0.006 |
| Mdck | 1.35E-05 |
| Ppb | 0.7074 |
| Vdss | 2.007 |
| Fu | 0.3079 |
| Cyp1a2-inh | 0.123 |
| Cyp1a2-sub | 0.794 |
| Cyp2c19-inh | 0.116 |
| Cyp2c19-sub | 0.128 |
| Cl | 5.931 |
| T12 | 0.731 |
| H-ht | 0.961 |
| Dili | 0.947 |
| Roa | 0.413 |
| Fdamdd | 0.969 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.846 |
| Bcf | 0.364 |
| Igc50 | 2.111 |
| Lc50 | 2.621 |
| Lc50dm | 4.629 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.065 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.459 |
| Nr-ppar-gamma | 0.126 |
| Sr-are | 0.879 |
| Sr-atad5 | 0.061 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.047 |
| Sr-p53 | 0.696 |
| Vol | 399.929 |
| Dense | 1.133 |
| Flex | 26 |
| Nstereo | 0.192 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.65 |
| Fsp3 | 3.477 |
| Mce-18 | 0.316 |
| Natural product-likeness | 60.32 |
| Alarm nmr | -1.636 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |