| General Information | |
|---|---|
| ZINC ID | ZINC000028954353 |
| Molecular Weight (Da) | 411 |
| SMILES | Cc1c(C(=O)N(C)C)s/c(=NC(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1 |
| Molecular Formula | C19F3N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.207 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.737 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 82.91 |
| 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 | 0.91151678 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.41 |
| Xlogp3 | 3.84 |
| Wlogp | 4.82 |
| Mlogp | 2.85 |
| Silicos-it log p | 5.28 |
| Consensus log p | 4.04 |
| Esol log s | -4.64 |
| Esol solubility (mg/ml) | 9.45E-03 |
| Esol solubility (mol/l) | 2.30E-05 |
| Esol class | Moderately |
| Ali log s | -5.28 |
| Ali solubility (mg/ml) | 2.17E-03 |
| Ali solubility (mol/l) | 5.28E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.24 |
| Silicos-it solubility (mg/ml) | 2.39E-03 |
| Silicos-it solubility (mol/l) | 5.81E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.859 |
| Logd | 3.124 |
| Logp | 3.525 |
| F (20%) | 0.005 |
| F (30%) | 0.097 |
| Mdck | 1.26E-05 |
| Ppb | 0.965 |
| Vdss | 1.287 |
| Fu | 0.0306 |
| Cyp1a2-inh | 0.757 |
| Cyp1a2-sub | 0.928 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.749 |
| Cl | 2.843 |
| T12 | 0.048 |
| H-ht | 0.538 |
| Dili | 0.736 |
| Roa | 0.307 |
| Fdamdd | 0.272 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.873 |
| Bcf | 0.924 |
| Igc50 | 2.719 |
| Lc50 | 4.35 |
| Lc50dm | 4.699 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.571 |
| Nr-ahr | 0.509 |
| Nr-aromatase | 0.716 |
| Nr-er | 0.442 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.939 |
| Sr-are | 0.506 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.266 |
| Sr-mmp | 0.846 |
| Sr-p53 | 0.829 |
| Vol | 380.338 |
| Dense | 1.081 |
| Flex | 17 |
| Nstereo | 0.412 |
| 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 | 0.77 |
| Fsp3 | 2.654 |
| Mce-18 | 0.421 |
| Natural product-likeness | 48.889 |
| Alarm nmr | -2.059 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |