| General Information | |
|---|---|
| ZINC ID | ZINC000066252497 |
| Molecular Weight (Da) | 403 |
| SMILES | FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(CN4CCSCC4)c3)n2)c1 |
| Molecular Formula | C21F3N3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.632 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.567 |
| Activity (Ki) in nM | 6.026 |
| Polar Surface Area (PSA) | 57.22 |
| 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 | 0.96011316 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.22 |
| Xlogp3 | 4.53 |
| Wlogp | 5.93 |
| Mlogp | 3.88 |
| Silicos-it log p | 5.9 |
| Consensus log p | 4.69 |
| Esol log s | -5.31 |
| Esol solubility (mg/ml) | 1.95E-03 |
| Esol solubility (mol/l) | 4.85E-06 |
| Esol class | Moderately |
| Ali log s | -5.45 |
| Ali solubility (mg/ml) | 1.42E-03 |
| Ali solubility (mol/l) | 3.52E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.04 |
| Silicos-it solubility (mg/ml) | 3.72E-06 |
| Silicos-it solubility (mol/l) | 9.23E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.428 |
| Logd | 4.451 |
| Logp | 4.633 |
| F (20%) | 0.004 |
| F (30%) | 0.032 |
| Mdck | 1.03E-05 |
| Ppb | 0.9678 |
| Vdss | 2.85 |
| Fu | 0.0337 |
| Cyp1a2-inh | 0.966 |
| Cyp1a2-sub | 0.8 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.078 |
| Cl | 9.954 |
| T12 | 0.179 |
| H-ht | 0.75 |
| Dili | 0.504 |
| Roa | 0.208 |
| Fdamdd | 0.936 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.844 |
| Bcf | 2.401 |
| Igc50 | 4.518 |
| Lc50 | 5.941 |
| Lc50dm | 6.405 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.573 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.643 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.728 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.345 |
| Sr-mmp | 0.222 |
| Sr-p53 | 0.647 |
| Vol | 386.157 |
| Dense | 1.044 |
| Flex | 23 |
| Nstereo | 0.217 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.641 |
| Fsp3 | 2.667 |
| Mce-18 | 0.286 |
| Natural product-likeness | 50.519 |
| Alarm nmr | -1.613 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |