| General Information | |
|---|---|
| ZINC ID | ZINC000040916970 |
| Molecular Weight (Da) | 409 |
| SMILES | Fc1ccc(-c2noc([C@@H]3CCC[C@H]3Nc3cnc4ccccc4c3)n2)c(Cl)c1 |
| Molecular Formula | C22Cl1F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.688 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.011 |
| Activity (Ki) in nM | 467.735 |
| Polar Surface Area (PSA) | 63.84 |
| 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 | 1.206 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.47 |
| Xlogp3 | 5.48 |
| Wlogp | 6.05 |
| Mlogp | 4.25 |
| Silicos-it log p | 5.02 |
| Consensus log p | 4.86 |
| Esol log s | -6.1 |
| Esol solubility (mg/ml) | 0.000325 |
| Esol solubility (mol/l) | 0.00000079 |
| Esol class | Poorly sol |
| Ali log s | -6.58 |
| Ali solubility (mg/ml) | 0.000108 |
| Ali solubility (mol/l) | 0.00000026 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.99 |
| Silicos-it solubility (mg/ml) | 0.00000041 |
| Silicos-it solubility (mol/l) | 1.02E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| 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 | 2 |
| Synthetic accessibility | 4.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.955 |
| Logd | 4.488 |
| Logp | 5.999 |
| F (20%) | 0.003 |
| F (30%) | 0.12 |
| Mdck | 9.82E-06 |
| Ppb | 0.9967 |
| Vdss | 3.718 |
| Fu | 0.0106 |
| Cyp1a2-inh | 0.972 |
| Cyp1a2-sub | 0.213 |
| Cyp2c19-inh | 0.843 |
| Cyp2c19-sub | 0.064 |
| Cl | 2.974 |
| T12 | 0.03 |
| H-ht | 0.984 |
| Dili | 0.975 |
| Roa | 0.388 |
| Fdamdd | 0.932 |
| Skinsen | 0.105 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.892 |
| Bcf | 2.952 |
| Igc50 | 4.77 |
| Lc50 | 5.313 |
| Lc50dm | 6.282 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.533 |
| Nr-ahr | 0.934 |
| Nr-aromatase | 0.857 |
| Nr-er | 0.411 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.22 |
| Sr-are | 0.74 |
| Sr-atad5 | 0.749 |
| Sr-hse | 0.77 |
| Sr-mmp | 0.811 |
| Sr-p53 | 0.93 |
| Vol | 393.977 |
| Dense | 1.036 |
| Flex | 0.148 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.46 |
| Synth | 3.194 |
| Fsp3 | 0.227 |
| Mce-18 | 84.259 |
| Natural product-likeness | -1.663 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |