| General Information | |
|---|---|
| ZINC ID | ZINC000205096464 |
| Molecular Weight (Da) | 489 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3cccc(C(F)(F)F)c3)c2n1 |
| Molecular Formula | C25F3N5O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.311 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 6.642 |
| Activity (Ki) in nM | 26.915 |
| Polar Surface Area (PSA) | 109.76 |
| 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 | 0.92815101 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.51 |
| Xlogp3 | 5.51 |
| Wlogp | 6.85 |
| Mlogp | 4.15 |
| Silicos-it log p | 5.36 |
| Consensus log p | 5.08 |
| Esol log s | -6.48 |
| Esol solubility (mg/ml) | 1.63E-04 |
| Esol solubility (mol/l) | 3.32E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.57 |
| Ali solubility (mg/ml) | 1.31E-05 |
| Ali solubility (mol/l) | 2.67E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.32 |
| Silicos-it solubility (mg/ml) | 2.34E-07 |
| Silicos-it solubility (mol/l) | 4.79E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.37 |
| 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 | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.219 |
| Logd | 4.414 |
| Logp | 5.452 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.75E-05 |
| Ppb | 1.0002 |
| Vdss | 0.391 |
| Fu | 0.0105 |
| Cyp1a2-inh | 0.804 |
| Cyp1a2-sub | 0.364 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.907 |
| T12 | 0.035 |
| H-ht | 0.955 |
| Dili | 0.979 |
| Roa | 0.669 |
| Fdamdd | 0.951 |
| Skinsen | 0.169 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.814 |
| Bcf | 1.396 |
| Igc50 | 5.156 |
| Lc50 | 6.695 |
| Lc50dm | 6.521 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.403 |
| Nr-ahr | 0.345 |
| Nr-aromatase | 0.959 |
| Nr-er | 0.535 |
| Nr-er-lbd | 0.487 |
| Nr-ppar-gamma | 0.989 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.08 |
| Sr-mmp | 0.92 |
| Sr-p53 | 0.927 |
| Vol | 459.113 |
| Dense | 1.065 |
| Flex | 29 |
| Nstereo | 0.207 |
| 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 | 0.295 |
| Fsp3 | 2.663 |
| Mce-18 | 0.08 |
| Natural product-likeness | 29 |
| Alarm nmr | -1.782 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |