| General Information | |
|---|---|
| ZINC ID | ZINC000035050286 |
| Molecular Weight (Da) | 414 |
| SMILES | O=C(NC1CCCCC1)c1cn(Cc2ccccc2F)c2nc(Cl)ccc2c1=O |
| Molecular Formula | C22Cl1F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.906 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.158 |
| Activity (Ki) in nM | 18.197 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 1.10852348 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.97 |
| Xlogp3 | 4.81 |
| Wlogp | 4.72 |
| Mlogp | 3.21 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.29 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 0.00127 |
| Esol solubility (mol/l) | 0.00000306 |
| Esol class | Moderately |
| Ali log s | -5.89 |
| Ali solubility (mg/ml) | 0.000538 |
| Ali solubility (mol/l) | 0.0000013 |
| Ali class | Moderately |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 0.000011 |
| Silicos-it solubility (mol/l) | 2.67E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.21 |
| Logd | 3.225 |
| Logp | 4.498 |
| F (20%) | 0.002 |
| F (30%) | 0.208 |
| Mdck | 1.79E-05 |
| Ppb | 0.9687 |
| Vdss | 1.762 |
| Fu | 0.02 |
| Cyp1a2-inh | 0.486 |
| Cyp1a2-sub | 0.159 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.071 |
| Cl | 2.932 |
| T12 | 0.023 |
| H-ht | 0.804 |
| Dili | 0.508 |
| Roa | 0.497 |
| Fdamdd | 0.926 |
| Skinsen | 0.184 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.282 |
| Bcf | 1.207 |
| Igc50 | 4.094 |
| Lc50 | 5.118 |
| Lc50dm | 6.504 |
| Nr-ar | 0.12 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.702 |
| Nr-aromatase | 0.911 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.781 |
| Sr-are | 0.609 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.483 |
| Sr-mmp | 0.576 |
| Sr-p53 | 0.756 |
| Vol | 402.964 |
| Dense | 1.025 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.648 |
| Synth | 2.337 |
| Fsp3 | 0.318 |
| Mce-18 | 53.103 |
| Natural product-likeness | -1.562 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |