| General Information | |
|---|---|
| ZINC ID | ZINC000040395253 |
| Molecular Weight (Da) | 410 |
| SMILES | CC(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1 |
| Molecular Formula | C22Cl2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.606 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 6.273 |
| Activity (Ki) in nM | 7244.36 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.98441034 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.39 |
| Xlogp3 | 5.54 |
| Wlogp | 6.08 |
| Mlogp | 4.41 |
| Silicos-it log p | 6.91 |
| Consensus log p | 5.27 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 0.000227 |
| Esol solubility (mol/l) | 0.00000055 |
| Esol class | Poorly sol |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 0.000121 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.87 |
| Silicos-it solubility (mg/ml) | 0.00000005 |
| Silicos-it solubility (mol/l) | 1.36E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.87 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.187 |
| Logd | 4.462 |
| Logp | 5.65 |
| F (20%) | 0.487 |
| F (30%) | 0.042 |
| Mdck | 1.94E-05 |
| Ppb | 1.0079 |
| Vdss | 0.892 |
| Fu | 0.0057 |
| Cyp1a2-inh | 0.924 |
| Cyp1a2-sub | 0.626 |
| Cyp2c19-inh | 0.767 |
| Cyp2c19-sub | 0.059 |
| Cl | 3.499 |
| T12 | 0.085 |
| H-ht | 0.53 |
| Dili | 0.972 |
| Roa | 0.464 |
| Fdamdd | 0.71 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.667 |
| Bcf | 3.789 |
| Igc50 | 4.992 |
| Lc50 | 6.889 |
| Lc50dm | 6.27 |
| Nr-ar | 0.239 |
| Nr-ar-lbd | 0.052 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.488 |
| Nr-er-lbd | 0.818 |
| Nr-ppar-gamma | 0.155 |
| Sr-are | 0.909 |
| Sr-atad5 | 0.797 |
| Sr-hse | 0.726 |
| Sr-mmp | 0.865 |
| Sr-p53 | 0.936 |
| Vol | 398.044 |
| Dense | 1.028 |
| Flex | 0.125 |
| 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 | 0.445 |
| Synth | 2.402 |
| Fsp3 | 0.136 |
| Mce-18 | 23 |
| Natural product-likeness | -0.867 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |