| General Information | |
|---|---|
| ZINC ID | ZINC000147477330 |
| Molecular Weight (Da) | 411 |
| SMILES | CC(C)(CO)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1 |
| Molecular Formula | C19F3N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.771 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 2.678 |
| Activity (Ki) in nM | 38.019 |
| Polar Surface Area (PSA) | 95.67 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.54059934 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.42 |
| Ilogp | 2.03 |
| Xlogp3 | 2.43 |
| Wlogp | 3.68 |
| Mlogp | 1.72 |
| Silicos-it log p | 2.85 |
| Consensus log p | 2.54 |
| Esol log s | -3.74 |
| Esol solubility (mg/ml) | 0.0748 |
| Esol solubility (mol/l) | 0.000182 |
| Esol class | Soluble |
| Ali log s | -4.08 |
| Ali solubility (mg/ml) | 0.0341 |
| Ali solubility (mol/l) | 0.0000828 |
| Ali class | Moderately |
| Silicos-it logsw | -5.31 |
| Silicos-it solubility (mg/ml) | 0.00201 |
| Silicos-it solubility (mol/l) | 0.00000489 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.08 |
| 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 | 1 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.334 |
| Logd | 2.222 |
| Logp | 2.153 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 1.01E-05 |
| Ppb | 0.9104 |
| Vdss | 0.884 |
| Fu | 0.0415 |
| Cyp1a2-inh | 0.243 |
| Cyp1a2-sub | 0.729 |
| Cyp2c19-inh | 0.681 |
| Cyp2c19-sub | 0.799 |
| Cl | 2.43 |
| T12 | 0.367 |
| H-ht | 0.982 |
| Dili | 0.978 |
| Roa | 0.871 |
| Fdamdd | 0.636 |
| Skinsen | 0.175 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.958 |
| Bcf | 0.979 |
| Igc50 | 3 |
| Lc50 | 4.111 |
| Lc50dm | 5.376 |
| Nr-ar | 0.612 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.179 |
| Nr-aromatase | 0.228 |
| Nr-er | 0.645 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.425 |
| Sr-p53 | 0.752 |
| Vol | 379.409 |
| Dense | 1.084 |
| Flex | 0.316 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.808 |
| Synth | 3.853 |
| Fsp3 | 0.421 |
| Mce-18 | 74.111 |
| Natural product-likeness | -0.839 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |