| General Information | |
|---|---|
| ZINC ID | ZINC000040395370 |
| Molecular Weight (Da) | 492 |
| SMILES | CC(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)n1Cc1ncon1 |
| Molecular Formula | C25Cl2N5O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.758 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 5.918 |
| Activity (Ki) in nM | 9772.372 |
| Polar Surface Area (PSA) | 86.7 |
| 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 | 1.013 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.16 |
| Ilogp | 4.01 |
| Xlogp3 | 5.47 |
| Wlogp | 5.99 |
| Mlogp | 3.63 |
| Silicos-it log p | 6.05 |
| Consensus log p | 5.03 |
| Esol log s | -6.6 |
| Esol solubility (mg/ml) | 0.000125 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -7.05 |
| Ali solubility (mg/ml) | 0.0000441 |
| Ali solubility (mol/l) | 8.95E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.35 |
| Silicos-it solubility (mg/ml) | 2.21E-08 |
| Silicos-it solubility (mol/l) | 4.49E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.764 |
| Logd | 4.152 |
| Logp | 5.128 |
| F (20%) | 0.009 |
| F (30%) | 0.006 |
| Mdck | 1.90E-05 |
| Ppb | 0.9959 |
| Vdss | 2.152 |
| Fu | 0.0099 |
| Cyp1a2-inh | 0.593 |
| Cyp1a2-sub | 0.403 |
| Cyp2c19-inh | 0.823 |
| Cyp2c19-sub | 0.058 |
| Cl | 4.384 |
| T12 | 0.089 |
| H-ht | 0.934 |
| Dili | 0.987 |
| Roa | 0.056 |
| Fdamdd | 0.197 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.737 |
| Bcf | 2.92 |
| Igc50 | 5.048 |
| Lc50 | 7.207 |
| Lc50dm | 6.402 |
| Nr-ar | 0.13 |
| Nr-ar-lbd | 0.576 |
| Nr-ahr | 0.951 |
| Nr-aromatase | 0.567 |
| Nr-er | 0.593 |
| Nr-er-lbd | 0.243 |
| Nr-ppar-gamma | 0.881 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.681 |
| Sr-hse | 0.729 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.9 |
| Vol | 466.886 |
| Dense | 1.052 |
| Flex | 0.172 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.3 |
| Synth | 2.8 |
| Fsp3 | 0.16 |
| Mce-18 | 28 |
| Natural product-likeness | -1.22 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |