| General Information | |
|---|---|
| ZINC ID | ZINC000147480513 |
| Molecular Weight (Da) | 396 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cn2)on1 |
| Molecular Formula | C18F3N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.153 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.159 |
| Activity (Ki) in nM | 0.191 |
| Polar Surface Area (PSA) | 88.33 |
| 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 | 0.67028075 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.44 |
| Ilogp | 2.36 |
| Xlogp3 | 2.92 |
| Wlogp | 4.1 |
| Mlogp | 1.9 |
| Silicos-it log p | 2.89 |
| Consensus log p | 2.83 |
| Esol log s | -4.03 |
| Esol solubility (mg/ml) | 0.0368 |
| Esol solubility (mol/l) | 0.0000929 |
| Esol class | Moderately |
| Ali log s | -4.44 |
| Ali solubility (mg/ml) | 0.0145 |
| Ali solubility (mol/l) | 0.0000366 |
| Ali class | Moderately |
| Silicos-it logsw | -5.51 |
| Silicos-it solubility (mg/ml) | 0.00123 |
| Silicos-it solubility (mol/l) | 0.0000031 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.64 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.233 |
| Logd | 2.858 |
| Logp | 2.868 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | 1.34E-05 |
| Ppb | 0.94 |
| Vdss | 0.96 |
| Fu | 0.0364 |
| Cyp1a2-inh | 0.514 |
| Cyp1a2-sub | 0.869 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.813 |
| Cl | 1.408 |
| T12 | 0.34 |
| H-ht | 0.981 |
| Dili | 0.979 |
| Roa | 0.812 |
| Fdamdd | 0.888 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.971 |
| Bcf | 1.495 |
| Igc50 | 3.283 |
| Lc50 | 4.588 |
| Lc50dm | 5.473 |
| Nr-ar | 0.598 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.119 |
| Nr-aromatase | 0.074 |
| Nr-er | 0.581 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.846 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.234 |
| Sr-p53 | 0.49 |
| Vol | 364.32 |
| Dense | 1.087 |
| Flex | 0.263 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.845 |
| Synth | 3.89 |
| Fsp3 | 0.444 |
| Mce-18 | 74.308 |
| Natural product-likeness | -1.34 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |