| General Information | |
|---|---|
| ZINC ID | ZINC000028645375 |
| Molecular Weight (Da) | 433 |
| SMILES | O=C(NCC1CCOCC1)c1cnc(Nc2ccc(F)cc2Cl)nc1C(F)(F)F |
| Molecular Formula | C18Cl1F4N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.547 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.991 |
| Activity (Ki) in nM | 398.107 |
| 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 | 0.78514611 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.23 |
| Xlogp3 | 3.6 |
| Wlogp | 5.76 |
| Mlogp | 2.79 |
| Silicos-it log p | 4.27 |
| Consensus log p | 3.93 |
| Esol log s | -4.64 |
| Esol solubility (mg/ml) | 1.00E-02 |
| Esol solubility (mol/l) | 2.31E-05 |
| Esol class | Moderately |
| Ali log s | -4.89 |
| Ali solubility (mg/ml) | 5.63E-03 |
| Ali solubility (mol/l) | 1.30E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 2.74E-05 |
| Silicos-it solubility (mol/l) | 6.34E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.38 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.024 |
| Logd | 3.534 |
| Logp | 3.576 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.25E-05 |
| Ppb | 0.9673 |
| Vdss | 0.79 |
| Fu | 0.0268 |
| Cyp1a2-inh | 0.346 |
| Cyp1a2-sub | 0.809 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.712 |
| T12 | 0.087 |
| H-ht | 0.992 |
| Dili | 0.481 |
| Roa | 0.917 |
| Fdamdd | 0.944 |
| Skinsen | 0.269 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.924 |
| Bcf | 1.767 |
| Igc50 | 3.301 |
| Lc50 | 4.811 |
| Lc50dm | 6.858 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.905 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.187 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.116 |
| Sr-are | 0.483 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.166 |
| Sr-mmp | 0.406 |
| Sr-p53 | 0.423 |
| Vol | 376.808 |
| Dense | 1.147 |
| Flex | 20 |
| Nstereo | 0.3 |
| 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 | 0.724 |
| Fsp3 | 3.085 |
| Mce-18 | 0.389 |
| Natural product-likeness | 48 |
| Alarm nmr | -1.509 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |