| General Information | |
|---|---|
| ZINC ID | ZINC000028645342 |
| Molecular Weight (Da) | 415 |
| SMILES | O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F |
| Molecular Formula | C18Cl1F3N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.331 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.785 |
| Activity (Ki) in nM | 50.119 |
| Polar Surface Area (PSA) | 76.14 |
| 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 | 0.90967232 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.17 |
| Xlogp3 | 3.5 |
| Wlogp | 5.2 |
| Mlogp | 2.42 |
| Silicos-it log p | 3.83 |
| Consensus log p | 3.62 |
| Esol log s | -4.47 |
| Esol solubility (mg/ml) | 1.40E-02 |
| Esol solubility (mol/l) | 3.37E-05 |
| Esol class | Moderately |
| Ali log s | -4.78 |
| Ali solubility (mg/ml) | 6.85E-03 |
| Ali solubility (mol/l) | 1.65E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.94 |
| Silicos-it solubility (mg/ml) | 4.81E-05 |
| Silicos-it solubility (mol/l) | 1.16E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.35 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.624 |
| Logd | 3.586 |
| Logp | 3.755 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | 2.29E-05 |
| Ppb | 0.9679 |
| Vdss | 0.763 |
| Fu | 0.0311 |
| Cyp1a2-inh | 0.478 |
| Cyp1a2-sub | 0.709 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.06 |
| Cl | 5.582 |
| T12 | 0.271 |
| H-ht | 0.987 |
| Dili | 0.371 |
| Roa | 0.739 |
| Fdamdd | 0.934 |
| Skinsen | 0.483 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.925 |
| Bcf | 1.385 |
| Igc50 | 3.327 |
| Lc50 | 4.462 |
| Lc50dm | 6.338 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.246 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.399 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.193 |
| Sr-mmp | 0.588 |
| Sr-p53 | 0.458 |
| Vol | 370.741 |
| Dense | 1.117 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.804 |
| Fsp3 | 3.017 |
| Mce-18 | 0.389 |
| Natural product-likeness | 45.6 |
| Alarm nmr | -1.41 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |