| General Information | |
|---|---|
| ZINC ID | ZINC000147478903 |
| Molecular Weight (Da) | 425 |
| SMILES | COCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1 |
| Molecular Formula | C20F3N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.522 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 3.086 |
| Activity (Ki) in nM | 12.023 |
| Polar Surface Area (PSA) | 84.67 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.632 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.03 |
| Xlogp3 | 2.97 |
| Wlogp | 4.33 |
| Mlogp | 1.94 |
| Silicos-it log p | 3.4 |
| Consensus log p | 3.13 |
| Esol log s | -4.09 |
| Esol solubility (mg/ml) | 0.0344 |
| Esol solubility (mol/l) | 0.0000809 |
| Esol class | Moderately |
| Ali log s | -4.41 |
| Ali solubility (mg/ml) | 0.0165 |
| Ali solubility (mol/l) | 0.0000388 |
| Ali class | Moderately |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 0.000424 |
| Silicos-it solubility (mol/l) | 0.00000099 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.79 |
| 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 | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.255 |
| Logd | 2.89 |
| Logp | 2.726 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 1.49E-05 |
| Ppb | 0.9122 |
| Vdss | 0.933 |
| Fu | 0.0387 |
| Cyp1a2-inh | 0.149 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.677 |
| Cyp2c19-sub | 0.838 |
| Cl | 1.098 |
| T12 | 0.195 |
| H-ht | 0.981 |
| Dili | 0.973 |
| Roa | 0.76 |
| Fdamdd | 0.668 |
| Skinsen | 0.15 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.954 |
| Bcf | 1.544 |
| Igc50 | 3.285 |
| Lc50 | 4.615 |
| Lc50dm | 5.954 |
| Nr-ar | 0.416 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.081 |
| Nr-aromatase | 0.609 |
| Nr-er | 0.697 |
| Nr-er-lbd | 0.124 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.88 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.504 |
| Sr-p53 | 0.669 |
| Vol | 396.705 |
| Dense | 1.072 |
| Flex | 0.368 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.797 |
| Synth | 3.871 |
| Fsp3 | 0.45 |
| Mce-18 | 73.759 |
| Natural product-likeness | -0.964 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |