| General Information | |
|---|---|
| ZINC ID | ZINC000040875179 |
| Molecular Weight (Da) | 479 |
| SMILES | CCN(CC)c1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C27Cl2N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.79 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 8.395 |
| Activity (Ki) in nM | 2691.535 |
| Polar Surface Area (PSA) | 41.91 |
| 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 | 1.249 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.96 |
| Xlogp3 | 8.24 |
| Wlogp | 7.81 |
| Mlogp | 5.49 |
| Silicos-it log p | 7.49 |
| Consensus log p | 6.8 |
| Esol log s | -8.1 |
| Esol solubility (mg/ml) | 0.0000038 |
| Esol solubility (mol/l) | 7.92E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.98 |
| Ali solubility (mg/ml) | 0.0000005 |
| Ali solubility (mol/l) | 1.04E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.2 |
| Silicos-it solubility (mg/ml) | 3.05E-09 |
| Silicos-it solubility (mol/l) | 6.35E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.37 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.51 |
| Logd | 5.197 |
| Logp | 7.411 |
| F (20%) | 0.02 |
| F (30%) | 0.894 |
| Mdck | 9.55E-06 |
| Ppb | 1.0066 |
| Vdss | 1.585 |
| Fu | 0.0099 |
| Cyp1a2-inh | 0.747 |
| Cyp1a2-sub | 0.814 |
| Cyp2c19-inh | 0.779 |
| Cyp2c19-sub | 0.058 |
| Cl | 4.331 |
| T12 | 0.03 |
| H-ht | 0.278 |
| Dili | 0.959 |
| Roa | 0.267 |
| Fdamdd | 0.35 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.062 |
| Respiratory | 0.092 |
| Bcf | 3.258 |
| Igc50 | 5.369 |
| Lc50 | 7.34 |
| Lc50dm | 6.835 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.202 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.97 |
| Nr-er | 0.6 |
| Nr-er-lbd | 0.629 |
| Nr-ppar-gamma | 0.921 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.102 |
| Sr-hse | 0.905 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.978 |
| Vol | 486.73 |
| Dense | 0.982 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 5 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.293 |
| Synth | 2.653 |
| Fsp3 | 0.296 |
| Mce-18 | 26 |
| Natural product-likeness | -1.048 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |