| General Information | |
|---|---|
| ZINC ID | ZINC000029124861 |
| Molecular Weight (Da) | 366 |
| SMILES | CC(C)(C)c1c/c(=NC(=O)c2cccc(C(F)(F)F)c2)n(CC2CC2)o1 |
| Molecular Formula | C19F3N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.514 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.305 |
| Activity (Ki) in nM | 45.709 |
| Polar Surface Area (PSA) | 47.5 |
| 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 | 0.77353096 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 4.08 |
| Xlogp3 | 4.93 |
| Wlogp | 5.64 |
| Mlogp | 3.89 |
| Silicos-it log p | 5.23 |
| Consensus log p | 4.75 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 2.69E-03 |
| Esol solubility (mol/l) | 7.34E-06 |
| Esol class | Moderately |
| Ali log s | -5.66 |
| Ali solubility (mg/ml) | 7.93E-04 |
| Ali solubility (mol/l) | 2.16E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.98 |
| Silicos-it solubility (mg/ml) | 3.83E-04 |
| Silicos-it solubility (mol/l) | 1.04E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.618 |
| Logd | 4.308 |
| Logp | 4.685 |
| F (20%) | 0.023 |
| F (30%) | 0.037 |
| Mdck | 1.20E-05 |
| Ppb | 0.9889 |
| Vdss | 1.567 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.545 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.182 |
| Cl | 2.194 |
| T12 | 0.095 |
| H-ht | 0.96 |
| Dili | 0.894 |
| Roa | 0.215 |
| Fdamdd | 0.864 |
| Skinsen | 0.033 |
| Ec | 0.004 |
| Ei | 0.037 |
| Respiratory | 0.891 |
| Bcf | 2.634 |
| Igc50 | 4.676 |
| Lc50 | 6.242 |
| Lc50dm | 6.305 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.648 |
| Nr-er | 0.464 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.118 |
| Sr-are | 0.391 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.518 |
| Sr-p53 | 0.173 |
| Vol | 353.469 |
| Dense | 1.036 |
| Flex | 16 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.8 |
| Fsp3 | 3.008 |
| Mce-18 | 0.474 |
| Natural product-likeness | 48.714 |
| Alarm nmr | -1.217 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |