| General Information | |
|---|---|
| ZINC ID | ZINC000028569305 |
| Molecular Weight (Da) | 515 |
| SMILES | CC(=O)Nc1c(C(C)C)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C26Cl3N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.866 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 7.289 |
| Activity (Ki) in nM | 5370.318 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 0.939 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.39 |
| Xlogp3 | 5.98 |
| Wlogp | 7.12 |
| Mlogp | 5.19 |
| Silicos-it log p | 7.29 |
| Consensus log p | 5.99 |
| Esol log s | -6.95 |
| Esol solubility (mg/ml) | 0.000058 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -7.1 |
| Ali solubility (mg/ml) | 0.0000409 |
| Ali solubility (mol/l) | 7.94E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.7 |
| Silicos-it solubility (mg/ml) | 1.04E-08 |
| Silicos-it solubility (mol/l) | 2.02E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| 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 | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.834 |
| Logd | 4.402 |
| Logp | 6.206 |
| F (20%) | 0.024 |
| F (30%) | 0.929 |
| Mdck | 8.89E-06 |
| Ppb | 1.0036 |
| Vdss | 0.617 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.465 |
| Cyp1a2-sub | 0.875 |
| Cyp2c19-inh | 0.745 |
| Cyp2c19-sub | 0.119 |
| Cl | 2.255 |
| T12 | 0.051 |
| H-ht | 0.914 |
| Dili | 0.952 |
| Roa | 0.116 |
| Fdamdd | 0.099 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.376 |
| Bcf | 3.409 |
| Igc50 | 5.164 |
| Lc50 | 6.827 |
| Lc50dm | 6.412 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.104 |
| Nr-ahr | 0.953 |
| Nr-aromatase | 0.564 |
| Nr-er | 0.363 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.914 |
| Sr-are | 0.843 |
| Sr-atad5 | 0.056 |
| Sr-hse | 0.725 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.934 |
| Vol | 488.593 |
| Dense | 1.05 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.31 |
| Synth | 2.642 |
| Fsp3 | 0.192 |
| Mce-18 | 27 |
| Natural product-likeness | -0.87 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |