| General Information | |
|---|---|
| ZINC ID | ZINC000084758145 |
| Molecular Weight (Da) | 488 |
| SMILES | CN(C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1)[C@H](CO)CCC(=O)NCCF |
| Molecular Formula | C27F1N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.627 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 35 |
| LogP | 2.743 |
| Activity (Ki) in nM | 61.6595 |
| Polar Surface Area (PSA) | 83.8 |
| 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 | 0.307 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.14 |
| Xlogp3 | 2.34 |
| Wlogp | 3.43 |
| Mlogp | 2.14 |
| Silicos-it log p | 4.19 |
| Consensus log p | 3.05 |
| Esol log s | -3.8 |
| Esol solubility (mg/ml) | 0.077 |
| Esol solubility (mol/l) | 0.000158 |
| Esol class | Soluble |
| Ali log s | -3.74 |
| Ali solubility (mg/ml) | 0.0889 |
| Ali solubility (mol/l) | 0.000182 |
| Ali class | Soluble |
| Silicos-it logsw | -5.91 |
| Silicos-it solubility (mg/ml) | 0.000604 |
| Silicos-it solubility (mol/l) | 0.00000124 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.61 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.57 |
| Logd | 1.957 |
| Logp | 1.594 |
| F (20%) | 0.965 |
| F (30%) | 0.878 |
| Mdck | - |
| Ppb | 55.31% |
| Vdss | 1.646 |
| Fu | 19.84% |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.454 |
| Cyp2c19-inh | 0.139 |
| Cyp2c19-sub | 0.846 |
| Cl | 5.287 |
| T12 | 0.391 |
| H-ht | 0.969 |
| Dili | 0.262 |
| Roa | 0.957 |
| Fdamdd | 0.947 |
| Skinsen | 0.131 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.906 |
| Bcf | 0.205 |
| Igc50 | 2.259 |
| Lc50 | 3.132 |
| Lc50dm | 4.735 |
| Nr-ar | 0.087 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.197 |
| Nr-aromatase | 0.038 |
| Nr-er | 0.46 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.516 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.098 |
| Sr-p53 | 0.01 |
| Vol | 499.722 |
| Dense | 0.975 |
| Flex | 0.478 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.57 |
| Synth | 3.817 |
| Fsp3 | 0.63 |
| Mce-18 | 81.818 |
| Natural product-likeness | -0.439 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |