| General Information | |
|---|---|
| ZINC ID | ZINC000058590615 |
| Molecular Weight (Da) | 399 |
| SMILES | CCCCC1=NN(C(=O)NC(C)(C)c2ccc(F)cc2)C[C@H]1c1ccccc1F |
| Molecular Formula | C23F2N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.726 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.692 |
| Activity (Ki) in nM | 89.125 |
| 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 | 1.021 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.46 |
| Xlogp3 | 4.69 |
| Wlogp | 5.53 |
| Mlogp | 5.01 |
| Silicos-it log p | 5.58 |
| Consensus log p | 5.05 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 0.00356 |
| Esol solubility (mol/l) | 0.00000892 |
| Esol class | Moderately |
| Ali log s | -5.36 |
| Ali solubility (mg/ml) | 0.00176 |
| Ali solubility (mol/l) | 0.0000044 |
| Ali class | Moderately |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 0.00000649 |
| Silicos-it solubility (mol/l) | 1.63E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| Lipinski number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 4.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.099 |
| Logd | 4.516 |
| Logp | 5.466 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 3.12E-05 |
| Ppb | 0.9606 |
| Vdss | 0.691 |
| Fu | 0.0553 |
| Cyp1a2-inh | 0.267 |
| Cyp1a2-sub | 0.85 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.921 |
| Cl | 1.596 |
| T12 | 0.037 |
| H-ht | 0.89 |
| Dili | 0.952 |
| Roa | 0.213 |
| Fdamdd | 0.273 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.82 |
| Bcf | 1.802 |
| Igc50 | 4.095 |
| Lc50 | 5.641 |
| Lc50dm | 7.012 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.465 |
| Nr-aromatase | 0.178 |
| Nr-er | 0.535 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.059 |
| Sr-are | 0.527 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.054 |
| Sr-mmp | 0.859 |
| Sr-p53 | 0.025 |
| Vol | 413.519 |
| Dense | 0.965 |
| Flex | 0.444 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.68 |
| Synth | 3.165 |
| Fsp3 | 0.391 |
| Mce-18 | 62.5 |
| Natural product-likeness | -1.045 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |