| General Information | |
|---|---|
| ZINC ID | ZINC000040872732 |
| Molecular Weight (Da) | 432 |
| SMILES | O=C(NCC1CCCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F |
| Molecular Formula | C19Cl2F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.905 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.983 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 54.02 |
| 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 | 0.94036758 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.46 |
| Xlogp3 | 5.97 |
| Wlogp | 7.22 |
| Mlogp | 4.36 |
| Silicos-it log p | 5.43 |
| Consensus log p | 5.29 |
| Esol log s | -6.14 |
| Esol solubility (mg/ml) | 3.16E-04 |
| Esol solubility (mol/l) | 7.31E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.88 |
| Ali solubility (mg/ml) | 5.69E-05 |
| Ali solubility (mol/l) | 1.32E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.17 |
| Silicos-it solubility (mg/ml) | 2.94E-06 |
| Silicos-it solubility (mol/l) | 6.81E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| 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 | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.238 |
| Logd | 4.503 |
| Logp | 5.606 |
| F (20%) | 0.006 |
| F (30%) | 0.014 |
| Mdck | 6.98E-06 |
| Ppb | 0.9984 |
| Vdss | 4.762 |
| Fu | 0.0156 |
| Cyp1a2-inh | 0.483 |
| Cyp1a2-sub | 0.689 |
| Cyp2c19-inh | 0.969 |
| Cyp2c19-sub | 0.073 |
| Cl | 4.177 |
| T12 | 0.039 |
| H-ht | 0.915 |
| Dili | 0.895 |
| Roa | 0.561 |
| Fdamdd | 0.964 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.831 |
| Bcf | 2.301 |
| Igc50 | 5.131 |
| Lc50 | 6.373 |
| Lc50dm | 6.623 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.218 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.034 |
| Sr-are | 0.751 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.872 |
| Sr-mmp | 0.902 |
| Sr-p53 | 0.693 |
| Vol | 383.461 |
| Dense | 1.124 |
| Flex | 19 |
| Nstereo | 0.316 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.66 |
| Fsp3 | 2.906 |
| Mce-18 | 0.368 |
| Natural product-likeness | 47.692 |
| Alarm nmr | -1.307 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |