| General Information | |
|---|---|
| ZINC ID | ZINC000040979359 |
| Molecular Weight (Da) | 448 |
| SMILES | O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1Cl |
| Molecular Formula | C18Cl2F4N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.193 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.867 |
| Activity (Ki) in nM | 371.535 |
| Polar Surface Area (PSA) | 68.02 |
| 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 | 0.94093734 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.41 |
| Xlogp3 | 5.14 |
| Wlogp | 7.15 |
| Mlogp | 4.04 |
| Silicos-it log p | 6 |
| Consensus log p | 5.15 |
| Esol log s | -5.83 |
| Esol solubility (mg/ml) | 6.65E-04 |
| Esol solubility (mol/l) | 1.48E-06 |
| Esol class | Moderately |
| Ali log s | -6.31 |
| Ali solubility (mg/ml) | 2.18E-04 |
| Ali solubility (mol/l) | 4.86E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.98 |
| Silicos-it solubility (mg/ml) | 4.64E-07 |
| Silicos-it solubility (mol/l) | 1.04E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.38 |
| Lipinski number of violations | 0 |
| 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 | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.666 |
| Logd | 4.075 |
| Logp | 4.593 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.02E-05 |
| Ppb | 1.0029 |
| Vdss | 2.755 |
| Fu | 0.0069 |
| Cyp1a2-inh | 0.849 |
| Cyp1a2-sub | 0.832 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.069 |
| Cl | 2.698 |
| T12 | 0.036 |
| H-ht | 0.967 |
| Dili | 0.98 |
| Roa | 0.589 |
| Fdamdd | 0.585 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.975 |
| Bcf | 2.194 |
| Igc50 | 4.327 |
| Lc50 | 5.336 |
| Lc50dm | 6.419 |
| Nr-ar | 0.589 |
| Nr-ar-lbd | 0.597 |
| Nr-ahr | 0.887 |
| Nr-aromatase | 0.104 |
| Nr-er | 0.42 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.726 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.407 |
| Sr-p53 | 0.746 |
| Vol | 375.75 |
| Dense | 1.19 |
| Flex | 18 |
| Nstereo | 0.389 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.503 |
| Fsp3 | 2.277 |
| Mce-18 | 0.167 |
| Natural product-likeness | 21 |
| Alarm nmr | -2.454 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |