| General Information | |
|---|---|
| ZINC ID | ZINC000040394672 |
| Molecular Weight (Da) | 458 |
| SMILES | CC(C)(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n1 |
| Molecular Formula | C23Cl3N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.371 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 7.453 |
| Activity (Ki) in nM | 5248.075 |
| Polar Surface Area (PSA) | 64.69 |
| 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 | 0.965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.17 |
| Ilogp | 4 |
| Xlogp3 | 7.34 |
| Wlogp | 7.21 |
| Mlogp | 5.02 |
| Silicos-it log p | 6.92 |
| Consensus log p | 6.1 |
| Esol log s | -7.65 |
| Esol solubility (mg/ml) | 0.0000103 |
| Esol solubility (mol/l) | 2.25E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.53 |
| Ali solubility (mg/ml) | 0.00000136 |
| Ali solubility (mol/l) | 2.98E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.56 |
| Silicos-it solubility (mg/ml) | 1.27E-08 |
| Silicos-it solubility (mol/l) | 2.78E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.88 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.383 |
| Logd | 4.447 |
| Logp | 6.245 |
| F (20%) | 0.093 |
| F (30%) | 0.053 |
| Mdck | 7.98E-06 |
| Ppb | 1.0035 |
| Vdss | 1.318 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.507 |
| Cyp1a2-sub | 0.79 |
| Cyp2c19-inh | 0.542 |
| Cyp2c19-sub | 0.057 |
| Cl | 3.326 |
| T12 | 0.082 |
| H-ht | 0.871 |
| Dili | 0.951 |
| Roa | 0.903 |
| Fdamdd | 0.913 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.556 |
| Bcf | 4.126 |
| Igc50 | 5.266 |
| Lc50 | 7.633 |
| Lc50dm | 6.453 |
| Nr-ar | 0.057 |
| Nr-ar-lbd | 0.135 |
| Nr-ahr | 0.918 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.558 |
| Nr-er-lbd | 0.828 |
| Nr-ppar-gamma | 0.905 |
| Sr-are | 0.931 |
| Sr-atad5 | 0.118 |
| Sr-hse | 0.893 |
| Sr-mmp | 0.953 |
| Sr-p53 | 0.974 |
| Vol | 432.757 |
| Dense | 1.054 |
| 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 | 0.339 |
| Synth | 2.807 |
| Fsp3 | 0.174 |
| Mce-18 | 26 |
| Natural product-likeness | -0.647 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |