| General Information | |
|---|---|
| ZINC ID | ZINC000034108852 |
| Molecular Weight (Da) | 499 |
| SMILES | CC(C)(O)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)CO |
| Molecular Formula | C25Cl2N2O5 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.429 |
| HBA | 6 |
| HBD | 3 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 4.75 |
| Activity (Ki) in nM | 5370.318 |
| Polar Surface Area (PSA) | 112.66 |
| 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 | 0.971 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.8 |
| Xlogp3 | 5.16 |
| Wlogp | 5.16 |
| Mlogp | 2.41 |
| Silicos-it log p | 5.54 |
| Consensus log p | 4.41 |
| Esol log s | -6.18 |
| Esol solubility (mg/ml) | 0.000329 |
| Esol solubility (mol/l) | 0.00000065 |
| Esol class | Poorly sol |
| Ali log s | -7.27 |
| Ali solubility (mg/ml) | 0.0000267 |
| Ali solubility (mol/l) | 5.35E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.03 |
| Silicos-it solubility (mg/ml) | 0.00000046 |
| Silicos-it solubility (mol/l) | 9.33E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.367 |
| Logd | 3.289 |
| Logp | 4.668 |
| F (20%) | 0.002 |
| F (30%) | 0.013 |
| Mdck | 1.57E-05 |
| Ppb | 1.0035 |
| Vdss | 0.456 |
| Fu | 0.006 |
| Cyp1a2-inh | 0.796 |
| Cyp1a2-sub | 0.341 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.067 |
| Cl | 1.382 |
| T12 | 0.365 |
| H-ht | 0.954 |
| Dili | 0.988 |
| Roa | 0.151 |
| Fdamdd | 0.032 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.745 |
| Bcf | 1.561 |
| Igc50 | 4.557 |
| Lc50 | 6.405 |
| Lc50dm | 4.925 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.494 |
| Nr-ahr | 0.966 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.49 |
| Nr-er-lbd | 0.208 |
| Nr-ppar-gamma | 0.966 |
| Sr-are | 0.921 |
| Sr-atad5 | 0.818 |
| Sr-hse | 0.097 |
| Sr-mmp | 0.921 |
| Sr-p53 | 0.971 |
| Vol | 471.46 |
| Dense | 1.056 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.308 |
| Synth | 2.787 |
| Fsp3 | 0.16 |
| Mce-18 | 27 |
| Natural product-likeness | -0.494 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |