| General Information | |
|---|---|
| ZINC ID | ZINC000205096513 |
| Molecular Weight (Da) | 505 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(OC(F)(F)F)cc3)c2n1 |
| Molecular Formula | C25F3N5O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.912 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 7.819 |
| Activity (Ki) in nM | 72.444 |
| Polar Surface Area (PSA) | 118.99 |
| 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 | 0.93947929 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.69 |
| Xlogp3 | 5.81 |
| Wlogp | 6.84 |
| Mlogp | 3.62 |
| Silicos-it log p | 4.91 |
| Consensus log p | 4.97 |
| Esol log s | -6.69 |
| Esol solubility (mg/ml) | 1.04E-04 |
| Esol solubility (mol/l) | 2.06E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.08 |
| Ali solubility (mg/ml) | 4.21E-06 |
| Ali solubility (mol/l) | 8.34E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.04 |
| Silicos-it solubility (mg/ml) | 4.58E-07 |
| Silicos-it solubility (mol/l) | 9.06E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.441 |
| Logd | 4.396 |
| Logp | 5.934 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 3.16E-05 |
| Ppb | 1.0092 |
| Vdss | 0.501 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.478 |
| Cyp1a2-sub | 0.306 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.064 |
| Cl | 4.65 |
| T12 | 0.062 |
| H-ht | 0.992 |
| Dili | 0.987 |
| Roa | 0.721 |
| Fdamdd | 0.948 |
| Skinsen | 0.167 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.843 |
| Bcf | 1.558 |
| Igc50 | 5.077 |
| Lc50 | 6.597 |
| Lc50dm | 6.469 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.455 |
| Nr-ahr | 0.496 |
| Nr-aromatase | 0.978 |
| Nr-er | 0.458 |
| Nr-er-lbd | 0.812 |
| Nr-ppar-gamma | 0.983 |
| Sr-are | 0.936 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.104 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.949 |
| Vol | 467.903 |
| Dense | 1.079 |
| Flex | 29 |
| Nstereo | 0.241 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 4 |
| Synth | 0.282 |
| Fsp3 | 2.689 |
| Mce-18 | 0.08 |
| Natural product-likeness | 29 |
| Alarm nmr | -1.644 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |