| General Information | |
|---|---|
| ZINC ID | ZINC000071330052 |
| Molecular Weight (Da) | 424 |
| SMILES | O=C(c1cccc(Cl)c1Cl)c1nc(CN2CCC(F)(F)CC2)c2ccccn12 |
| Molecular Formula | C20Cl2F2N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.243 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.039 |
| Activity (Ki) in nM | 89.1251 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 0.92814469 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.76 |
| Xlogp3 | 5.81 |
| Wlogp | 5.41 |
| Mlogp | 3.37 |
| Silicos-it log p | 4.9 |
| Consensus log p | 4.65 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 0.000231 |
| Esol solubility (mol/l) | 0.00000054 |
| Esol class | Poorly sol |
| Ali log s | -6.37 |
| Ali solubility (mg/ml) | 0.000181 |
| Ali solubility (mol/l) | 0.00000042 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.36 |
| Silicos-it solubility (mg/ml) | 0.0000185 |
| Silicos-it solubility (mol/l) | 4.37E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.656 |
| Logd | 4.029 |
| Logp | 4.336 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.26% |
| Vdss | 2.012 |
| Fu | 1.76% |
| Cyp1a2-inh | 0.739 |
| Cyp1a2-sub | 0.922 |
| Cyp2c19-inh | 0.745 |
| Cyp2c19-sub | 0.134 |
| Cl | 10.055 |
| T12 | 0.038 |
| H-ht | 0.595 |
| Dili | 0.868 |
| Roa | 0.17 |
| Fdamdd | 0.961 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.238 |
| Bcf | 2.258 |
| Igc50 | 4.798 |
| Lc50 | 6.192 |
| Lc50dm | 6.393 |
| Nr-ar | 0.052 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.285 |
| Nr-aromatase | 0.684 |
| Nr-er | 0.173 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.8 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.081 |
| Sr-p53 | 0.396 |
| Vol | 383.496 |
| Dense | 1.103 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.547 |
| Synth | 2.803 |
| Fsp3 | 0.3 |
| Mce-18 | 57.231 |
| Natural product-likeness | -1.361 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |