| General Information | |
|---|---|
| ZINC ID | ZINC000040875165 |
| Molecular Weight (Da) | 424 |
| SMILES | CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1 |
| Molecular Formula | C23Cl2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.949 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 6.69 |
| Activity (Ki) in nM | 8511.38 |
| 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 | 1.085 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.6 |
| Xlogp3 | 5.9 |
| Wlogp | 6.26 |
| Mlogp | 4.62 |
| Silicos-it log p | 7.14 |
| Consensus log p | 5.5 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 0.000119 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -6.91 |
| Ali solubility (mg/ml) | 0.0000528 |
| Ali solubility (mol/l) | 0.00000012 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.24 |
| Silicos-it solubility (mg/ml) | 2.45E-08 |
| Silicos-it solubility (mol/l) | 5.77E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.85 |
| Logd | 4.407 |
| Logp | 5.855 |
| F (20%) | 0.206 |
| F (30%) | 0.026 |
| Mdck | 1.55E-05 |
| Ppb | 1.0109 |
| Vdss | 0.488 |
| Fu | 0.0058 |
| Cyp1a2-inh | 0.481 |
| Cyp1a2-sub | 0.722 |
| Cyp2c19-inh | 0.653 |
| Cyp2c19-sub | 0.057 |
| Cl | 3.327 |
| T12 | 0.069 |
| H-ht | 0.408 |
| Dili | 0.971 |
| Roa | 0.835 |
| Fdamdd | 0.799 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.841 |
| Bcf | 3.709 |
| Igc50 | 5.099 |
| Lc50 | 7.171 |
| Lc50dm | 6.332 |
| Nr-ar | 0.269 |
| Nr-ar-lbd | 0.06 |
| Nr-ahr | 0.863 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.51 |
| Nr-er-lbd | 0.853 |
| Nr-ppar-gamma | 0.593 |
| Sr-are | 0.875 |
| Sr-atad5 | 0.096 |
| Sr-hse | 0.603 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.918 |
| Vol | 415.34 |
| Dense | 1.019 |
| 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 | 0.413 |
| Synth | 2.463 |
| Fsp3 | 0.174 |
| Mce-18 | 25 |
| Natural product-likeness | -0.768 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |