| General Information | |
|---|---|
| ZINC ID | ZINC000040974760 |
| Molecular Weight (Da) | 453 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21 |
| Molecular Formula | C26F1N5O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.038 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 4.432 |
| Activity (Ki) in nM | 0.129 |
| Polar Surface Area (PSA) | 96.74 |
| 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 | 1.00099694 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.15 |
| Ilogp | 3.54 |
| Xlogp3 | 4.44 |
| Wlogp | 5.68 |
| Mlogp | 2.98 |
| Silicos-it log p | 5.1 |
| Consensus log p | 4.35 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 0.0014 |
| Esol solubility (mol/l) | 0.0000031 |
| Esol class | Moderately |
| Ali log s | -6.19 |
| Ali solubility (mg/ml) | 0.000293 |
| Ali solubility (mol/l) | 0.00000064 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.48 |
| Silicos-it solubility (mg/ml) | 0.00000015 |
| Silicos-it solubility (mol/l) | 3.34E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.148 |
| Logd | 3.818 |
| Logp | 4.807 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | 1.23E-05 |
| Ppb | 0.9986 |
| Vdss | 0.924 |
| Fu | 0.0121 |
| Cyp1a2-inh | 0.958 |
| Cyp1a2-sub | 0.373 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.059 |
| Cl | 6.105 |
| T12 | 0.058 |
| H-ht | 0.992 |
| Dili | 0.974 |
| Roa | 0.427 |
| Fdamdd | 0.957 |
| Skinsen | 0.094 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.967 |
| Bcf | 1.731 |
| Igc50 | 4.43 |
| Lc50 | 5.35 |
| Lc50dm | 6.378 |
| Nr-ar | 0.063 |
| Nr-ar-lbd | 0.853 |
| Nr-ahr | 0.979 |
| Nr-aromatase | 0.778 |
| Nr-er | 0.408 |
| Nr-er-lbd | 0.123 |
| Nr-ppar-gamma | 0.961 |
| Sr-are | 0.906 |
| Sr-atad5 | 0.213 |
| Sr-hse | 0.228 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.915 |
| Vol | 457.191 |
| Dense | 0.991 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.369 |
| Synth | 2.47 |
| Fsp3 | 0.154 |
| Mce-18 | 27 |
| Natural product-likeness | -2.057 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |