| General Information | |
|---|---|
| ZINC ID | ZINC000040875417 |
| Molecular Weight (Da) | 459 |
| SMILES | CC(C)(C)c1nc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1 |
| Molecular Formula | C23Cl3N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.754 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 7.354 |
| Activity (Ki) in nM | 5495.409 |
| Polar Surface Area (PSA) | 58.64 |
| 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 | 0.969 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.86 |
| Xlogp3 | 6.53 |
| Wlogp | 6.91 |
| Mlogp | 4.82 |
| Silicos-it log p | 7.78 |
| Consensus log p | 5.98 |
| Esol log s | -7.14 |
| Esol solubility (mg/ml) | 0.000033 |
| Esol solubility (mol/l) | 0.00000007 |
| Esol class | Poorly sol |
| Ali log s | -7.56 |
| Ali solubility (mg/ml) | 0.0000127 |
| Ali solubility (mol/l) | 2.76E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.82 |
| Silicos-it solubility (mg/ml) | 6.93E-09 |
| Silicos-it solubility (mol/l) | 1.51E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.46 |
| Lipinski number of violations | 1 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.433 |
| Logd | 4.464 |
| Logp | 6.41 |
| F (20%) | 0.023 |
| F (30%) | 0.092 |
| Mdck | 9.30E-06 |
| Ppb | 1.0158 |
| Vdss | 0.575 |
| Fu | 0.0059 |
| Cyp1a2-inh | 0.408 |
| Cyp1a2-sub | 0.659 |
| Cyp2c19-inh | 0.616 |
| Cyp2c19-sub | 0.057 |
| Cl | 3.346 |
| T12 | 0.049 |
| H-ht | 0.334 |
| Dili | 0.963 |
| Roa | 0.692 |
| Fdamdd | 0.871 |
| Skinsen | 0.016 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.679 |
| Bcf | 4.055 |
| Igc50 | 5.258 |
| Lc50 | 7.417 |
| Lc50dm | 6.409 |
| Nr-ar | 0.226 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.886 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.521 |
| Nr-er-lbd | 0.814 |
| Nr-ppar-gamma | 0.592 |
| Sr-are | 0.897 |
| Sr-atad5 | 0.075 |
| Sr-hse | 0.726 |
| Sr-mmp | 0.922 |
| Sr-p53 | 0.943 |
| Vol | 430.551 |
| Dense | 1.062 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.355 |
| Synth | 2.54 |
| Fsp3 | 0.174 |
| Mce-18 | 26 |
| Natural product-likeness | -0.744 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |