| General Information | |
|---|---|
| ZINC ID | ZINC000028902913 |
| Molecular Weight (Da) | 482 |
| SMILES | COc1ccc(Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)cc1 |
| Molecular Formula | C25Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.971 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 8.102 |
| Activity (Ki) in nM | 3801.894 |
| Polar Surface Area (PSA) | 55.14 |
| 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 | 1.116 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.04 |
| Ilogp | 4.24 |
| Xlogp3 | 7.58 |
| Wlogp | 8.05 |
| Mlogp | 4.91 |
| Silicos-it log p | 7.58 |
| Consensus log p | 6.47 |
| Esol log s | -7.83 |
| Esol solubility (mg/ml) | 0.00000717 |
| Esol solubility (mol/l) | 1.49E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.57 |
| Ali solubility (mg/ml) | 0.00000128 |
| Ali solubility (mol/l) | 2.66E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.22 |
| Silicos-it solubility (mg/ml) | 2.90E-09 |
| Silicos-it solubility (mol/l) | 6.03E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.86 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.846 |
| Logd | 4.216 |
| Logp | 6.935 |
| F (20%) | 0.01 |
| F (30%) | 0.027 |
| Mdck | 1.13E-05 |
| Ppb | 1.042 |
| Vdss | 0.356 |
| Fu | 0.0064 |
| Cyp1a2-inh | 0.824 |
| Cyp1a2-sub | 0.255 |
| Cyp2c19-inh | 0.766 |
| Cyp2c19-sub | 0.055 |
| Cl | 6.861 |
| T12 | 0.02 |
| H-ht | 0.32 |
| Dili | 0.954 |
| Roa | 0.121 |
| Fdamdd | 0.689 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.451 |
| Respiratory | 0.019 |
| Bcf | 3.926 |
| Igc50 | 5.6 |
| Lc50 | 7.977 |
| Lc50dm | 6.873 |
| Nr-ar | 0.419 |
| Nr-ar-lbd | 0.227 |
| Nr-ahr | 0.807 |
| Nr-aromatase | 0.836 |
| Nr-er | 0.535 |
| Nr-er-lbd | 0.815 |
| Nr-ppar-gamma | 0.258 |
| Sr-are | 0.922 |
| Sr-atad5 | 0.639 |
| Sr-hse | 0.271 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.926 |
| Vol | 455.027 |
| Dense | 1.055 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.289 |
| Synth | 2.288 |
| Fsp3 | 0.04 |
| Mce-18 | 23 |
| Natural product-likeness | -1.001 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |