| General Information | |
|---|---|
| ZINC ID | ZINC000038804117 |
| Molecular Weight (Da) | 497 |
| SMILES | CC(C)(C)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)CO |
| Molecular Formula | C26Cl2N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.224 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 6.172 |
| Activity (Ki) in nM | 3388.442 |
| Polar Surface Area (PSA) | 92.43 |
| 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 | 1.009 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.96 |
| Xlogp3 | 6.63 |
| Wlogp | 6.44 |
| Mlogp | 3.4 |
| Silicos-it log p | 6.54 |
| Consensus log p | 5.39 |
| Esol log s | -7.1 |
| Esol solubility (mg/ml) | 0.0000399 |
| Esol solubility (mol/l) | 8.02E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.37 |
| Ali solubility (mg/ml) | 0.00000211 |
| Ali solubility (mol/l) | 4.24E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.99 |
| Silicos-it solubility (mg/ml) | 5.04E-08 |
| Silicos-it solubility (mol/l) | 1.01E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 4.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.529 |
| Logd | 4.381 |
| Logp | 5.987 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 1.27E-05 |
| Ppb | 1.0135 |
| Vdss | 0.632 |
| Fu | 0.0072 |
| Cyp1a2-inh | 0.766 |
| Cyp1a2-sub | 0.315 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.066 |
| Cl | 1.709 |
| T12 | 0.198 |
| H-ht | 0.937 |
| Dili | 0.986 |
| Roa | 0.218 |
| Fdamdd | 0.062 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.686 |
| Bcf | 2.197 |
| Igc50 | 5.076 |
| Lc50 | 6.892 |
| Lc50dm | 5.45 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.288 |
| Nr-ahr | 0.974 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.594 |
| Nr-er-lbd | 0.59 |
| Nr-ppar-gamma | 0.976 |
| Sr-are | 0.931 |
| Sr-atad5 | 0.667 |
| Sr-hse | 0.357 |
| Sr-mmp | 0.948 |
| Sr-p53 | 0.97 |
| Vol | 479.965 |
| Dense | 1.034 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.302 |
| Synth | 2.704 |
| Fsp3 | 0.192 |
| Mce-18 | 27 |
| Natural product-likeness | -0.658 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |