| General Information | |
|---|---|
| ZINC ID | ZINC000058583403 |
| Molecular Weight (Da) | 403 |
| SMILES | CCCCCC1=NN(C(=O)Nc2ccccc2C(F)(F)F)C[C@H]1c1ccccc1 |
| Molecular Formula | C22F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.758 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 6.368 |
| Activity (Ki) in nM | 70.7946 |
| Polar Surface Area (PSA) | 44.7 |
| 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 | 1.049 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.19 |
| Xlogp3 | 5.39 |
| Wlogp | 6.47 |
| Mlogp | 4.91 |
| Silicos-it log p | 5.35 |
| Consensus log p | 5.26 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00143 |
| Esol solubility (mol/l) | 0.00000355 |
| Esol class | Moderately |
| Ali log s | -6.08 |
| Ali solubility (mg/ml) | 0.000333 |
| Ali solubility (mol/l) | 0.00000082 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.7 |
| Silicos-it solubility (mg/ml) | 0.00000814 |
| Silicos-it solubility (mol/l) | 2.02E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.113 |
| Logd | 4.716 |
| Logp | 5.759 |
| F (20%) | 0.002 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 96.46% |
| Vdss | 2.78 |
| Fu | 2.96% |
| Cyp1a2-inh | 0.346 |
| Cyp1a2-sub | 0.894 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.91 |
| Cl | 2.84 |
| T12 | 0.05 |
| H-ht | 0.786 |
| Dili | 0.98 |
| Roa | 0.393 |
| Fdamdd | 0.047 |
| Skinsen | 0.123 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.933 |
| Bcf | 1.56 |
| Igc50 | 4.542 |
| Lc50 | 5.956 |
| Lc50dm | 6.178 |
| Nr-ar | 0.076 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.902 |
| Nr-aromatase | 0.451 |
| Nr-er | 0.701 |
| Nr-er-lbd | 0.084 |
| Nr-ppar-gamma | 0.961 |
| Sr-are | 0.3 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.417 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.743 |
| Vol | 402.29 |
| Dense | 1.002 |
| Flex | 0.5 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.568 |
| Synth | 2.941 |
| Fsp3 | 0.364 |
| Mce-18 | 59.533 |
| Natural product-likeness | -0.855 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |