| General Information | |
|---|---|
| ZINC ID | ZINC000103252312 |
| Molecular Weight (Da) | 442 |
| SMILES | Cc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)c3ccccc3n4CCF)n2)cc1 |
| Molecular Formula | C26F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.977 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.886 |
| Activity (Ki) in nM | 380.189 |
| Polar Surface Area (PSA) | 72.95 |
| 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 | 1.03781044 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.65 |
| Xlogp3 | 4.96 |
| Wlogp | 5.92 |
| Mlogp | 3.99 |
| Silicos-it log p | 5.45 |
| Consensus log p | 4.79 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 8.46E-04 |
| Esol solubility (mol/l) | 1.91E-06 |
| Esol class | Moderately |
| Ali log s | -6.23 |
| Ali solubility (mg/ml) | 2.60E-04 |
| Ali solubility (mol/l) | 5.89E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.8 |
| Silicos-it solubility (mg/ml) | 6.93E-08 |
| Silicos-it solubility (mol/l) | 1.57E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.579 |
| Logd | 4.243 |
| Logp | 5.237 |
| F (20%) | 0.002 |
| F (30%) | 0.064 |
| Mdck | 1.40E-05 |
| Ppb | 0.996 |
| Vdss | 2.408 |
| Fu | 0.0105 |
| Cyp1a2-inh | 0.833 |
| Cyp1a2-sub | 0.53 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.063 |
| Cl | 7.363 |
| T12 | 0.102 |
| H-ht | 0.975 |
| Dili | 0.976 |
| Roa | 0.897 |
| Fdamdd | 0.929 |
| Skinsen | 0.105 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.977 |
| Bcf | 2.251 |
| Igc50 | 4.528 |
| Lc50 | 5.459 |
| Lc50dm | 5.298 |
| Nr-ar | 0.813 |
| Nr-ar-lbd | 0.413 |
| Nr-ahr | 0.979 |
| Nr-aromatase | 0.046 |
| Nr-er | 0.844 |
| Nr-er-lbd | 0.048 |
| Nr-ppar-gamma | 0.049 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.827 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.771 |
| Sr-p53 | 0.828 |
| Vol | 451.467 |
| Dense | 0.979 |
| Flex | 27 |
| Nstereo | 0.296 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.351 |
| Fsp3 | 2.357 |
| Mce-18 | 0.192 |
| Natural product-likeness | 26 |
| Alarm nmr | -1.913 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Rejected |
| Goldentriangle | Rejected |