| General Information | |
|---|---|
| ZINC ID | ZINC000064474574 |
| Molecular Weight (Da) | 539 |
| SMILES | Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)[C@H](/N=C(O)[C@H](O)C(F)(F)F)CC(C)(C)O2 |
| Molecular Formula | C26Cl2F3N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.188 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 36 |
| LogP | 6.888 |
| Activity (Ki) in nM | 1412.538 |
| Polar Surface Area (PSA) | 74.94 |
| 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 | 0.793 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.35 |
| Xlogp3 | 6.98 |
| Wlogp | 8.45 |
| Mlogp | 4.59 |
| Silicos-it log p | 7.53 |
| Consensus log p | 6.38 |
| Esol log s | -7.62 |
| Esol solubility (mg/ml) | 0.0000129 |
| Esol solubility (mol/l) | 2.39E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.37 |
| Ali solubility (mg/ml) | 0.00000231 |
| Ali solubility (mol/l) | 4.28E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.44 |
| Silicos-it solubility (mg/ml) | 0.00000019 |
| Silicos-it solubility (mol/l) | 3.67E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.63 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.948 |
| Logd | 4.742 |
| Logp | 6.912 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 1.02E-05 |
| Ppb | 1.0068 |
| Vdss | 0.807 |
| Fu | 0.0084 |
| Cyp1a2-inh | 0.302 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.861 |
| Cyp2c19-sub | 0.084 |
| Cl | 3.507 |
| T12 | 0.014 |
| H-ht | 0.983 |
| Dili | 0.93 |
| Roa | 0.079 |
| Fdamdd | 0.954 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.004 |
| Respiratory | 0.482 |
| Bcf | 2.922 |
| Igc50 | 4.828 |
| Lc50 | 6.705 |
| Lc50dm | 6.781 |
| Nr-ar | 0.439 |
| Nr-ar-lbd | 0.027 |
| Nr-ahr | 0.869 |
| Nr-aromatase | 0.855 |
| Nr-er | 0.325 |
| Nr-er-lbd | 0.078 |
| Nr-ppar-gamma | 0.935 |
| Sr-are | 0.641 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.556 |
| Sr-mmp | 0.904 |
| Sr-p53 | 0.874 |
| Vol | 494.651 |
| Dense | 1.088 |
| Flex | 0.25 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.389 |
| Synth | 3.654 |
| Fsp3 | 0.308 |
| Mce-18 | 95.294 |
| Natural product-likeness | -0.23 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |