| General Information | |
|---|---|
| ZINC ID | ZINC000029124921 |
| Molecular Weight (Da) | 366 |
| SMILES | Cc1c(C(C)C)o/c(=NC(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1 |
| Molecular Formula | C19F3N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.658 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.748 |
| Activity (Ki) in nM | 23.988 |
| 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 | 0.88816791 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.88 |
| Xlogp3 | 4.76 |
| Wlogp | 5.77 |
| Mlogp | 3.48 |
| Silicos-it log p | 5.52 |
| Consensus log p | 4.68 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 3.44E-03 |
| Esol solubility (mol/l) | 9.39E-06 |
| Esol class | Moderately |
| Ali log s | -5.49 |
| Ali solubility (mg/ml) | 1.19E-03 |
| Ali solubility (mol/l) | 3.25E-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) | -5.16 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.43 |
| Logd | 4.346 |
| Logp | 4.541 |
| F (20%) | 0.002 |
| F (30%) | 0.023 |
| Mdck | 1.90E-05 |
| Ppb | 0.994 |
| Vdss | 2.239 |
| Fu | 0.014 |
| Cyp1a2-inh | 0.531 |
| Cyp1a2-sub | 0.872 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.167 |
| Cl | 2.062 |
| T12 | 0.066 |
| H-ht | 0.964 |
| Dili | 0.951 |
| Roa | 0.16 |
| Fdamdd | 0.223 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.953 |
| Bcf | 1.833 |
| Igc50 | 3.789 |
| Lc50 | 5.501 |
| Lc50dm | 5.496 |
| Nr-ar | 0.067 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.699 |
| Nr-er | 0.225 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.516 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.087 |
| Sr-mmp | 0.296 |
| Sr-p53 | 0.013 |
| 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 | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.789 |
| Fsp3 | 2.97 |
| Mce-18 | 0.474 |
| Natural product-likeness | 46.5 |
| Alarm nmr | -1.276 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |