| General Information | |
|---|---|
| ZINC ID | ZINC000167277727 |
| Molecular Weight (Da) | 383 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C(=O)C2CCC(F)(F)CC2)no1 |
| Molecular Formula | C19F2N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.688 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 2.829 |
| Activity (Ki) in nM | 2187.762 |
| Polar Surface Area (PSA) | 75.44 |
| 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 | 0.55176955 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.74 |
| Ilogp | 3.03 |
| Xlogp3 | 3.48 |
| Wlogp | 4 |
| Mlogp | 2.11 |
| Silicos-it log p | 3.12 |
| Consensus log p | 3.15 |
| Esol log s | -4.15 |
| Esol solubility (mg/ml) | 2.71E-02 |
| Esol solubility (mol/l) | 7.07E-05 |
| Esol class | Moderately |
| Ali log s | -4.75 |
| Ali solubility (mg/ml) | 6.87E-03 |
| Ali solubility (mol/l) | 1.79E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.53 |
| Silicos-it solubility (mg/ml) | 1.13E-02 |
| Silicos-it solubility (mol/l) | 2.94E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.17 |
| 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 | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.039 |
| Logd | 2.998 |
| Logp | 2.937 |
| F (20%) | 0.004 |
| F (30%) | 0.216 |
| Mdck | 1.21E-05 |
| Ppb | 0.9424 |
| Vdss | 0.622 |
| Fu | 0.0516 |
| Cyp1a2-inh | 0.054 |
| Cyp1a2-sub | 0.884 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.626 |
| Cl | 2.966 |
| T12 | 0.277 |
| H-ht | 0.985 |
| Dili | 0.943 |
| Roa | 0.799 |
| Fdamdd | 0.821 |
| Skinsen | 0.342 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.963 |
| Bcf | 1.51 |
| Igc50 | 3.423 |
| Lc50 | 4.782 |
| Lc50dm | 5.276 |
| Nr-ar | 0.429 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.025 |
| Nr-aromatase | 0.513 |
| Nr-er | 0.231 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.398 |
| Sr-are | 0.547 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.127 |
| Sr-mmp | 0.344 |
| Sr-p53 | 0.076 |
| Vol | 372.461 |
| Dense | 1.029 |
| Flex | 19 |
| Nstereo | 0.263 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.852 |
| Fsp3 | 3.936 |
| Mce-18 | 0.737 |
| Natural product-likeness | 79.333 |
| Alarm nmr | -0.787 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |