| General Information | |
|---|---|
| ZINC ID | ZINC000049793291 |
| Molecular Weight (Da) | 542 |
| SMILES | Cc1c[nH]nc1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21 |
| Molecular Formula | C27Cl3N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.538 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 36 |
| LogP | 6.835 |
| Activity (Ki) in nM | 2187.762 |
| Polar Surface Area (PSA) | 79.9 |
| 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 | 23 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.73 |
| Xlogp3 | 6.87 |
| Wlogp | 7.12 |
| Mlogp | 4.64 |
| Silicos-it log p | 7.48 |
| Consensus log p | 5.97 |
| Esol log s | -7.67 |
| Esol solubility (mg/ml) | 0.0000116 |
| Esol solubility (mol/l) | 2.14E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.36 |
| Ali solubility (mg/ml) | 0.00000238 |
| Ali solubility (mol/l) | 4.38E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.53 |
| Silicos-it solubility (mg/ml) | 1.62E-09 |
| Silicos-it solubility (mol/l) | 2.99E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.749 |
| Logd | 5.148 |
| Logp | 7.587 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 8.27E-06 |
| Ppb | 1.0092 |
| Vdss | 1.361 |
| Fu | 0.0135 |
| Cyp1a2-inh | 0.552 |
| Cyp1a2-sub | 0.273 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.061 |
| Cl | 3.545 |
| T12 | 0.019 |
| H-ht | 0.955 |
| Dili | 0.98 |
| Roa | 0.194 |
| Fdamdd | 0.98 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.076 |
| Bcf | 3.126 |
| Igc50 | 5.05 |
| Lc50 | 7.148 |
| Lc50dm | 6.223 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.887 |
| Nr-aromatase | 0.91 |
| Nr-er | 0.344 |
| Nr-er-lbd | 0.399 |
| Nr-ppar-gamma | 0.942 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.106 |
| Sr-hse | 0.512 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.93 |
| Vol | 508.329 |
| Dense | 1.062 |
| Flex | 0.172 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.281 |
| Synth | 3.53 |
| Fsp3 | 0.222 |
| Mce-18 | 98.636 |
| Natural product-likeness | -0.634 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |