| General Information | |
|---|---|
| ZINC ID | ZINC000036414773 |
| Molecular Weight (Da) | 510 |
| SMILES | CNCC(=O)Nc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C27Cl2N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.656 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 6.314 |
| Activity (Ki) in nM | 3311.311 |
| Polar Surface Area (PSA) | 84.23 |
| 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 | 1.102 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.68 |
| Xlogp3 | 6.88 |
| Wlogp | 6.66 |
| Mlogp | 3.33 |
| Silicos-it log p | 6.78 |
| Consensus log p | 5.47 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.0000284 |
| Esol solubility (mol/l) | 5.56E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.46 |
| Ali solubility (mg/ml) | 0.00000177 |
| Ali solubility (mol/l) | 3.47E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.99 |
| Silicos-it solubility (mg/ml) | 5.19E-09 |
| Silicos-it solubility (mol/l) | 1.02E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.919 |
| Logd | 4.598 |
| Logp | 6.007 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 1.15E-05 |
| Ppb | 0.9918 |
| Vdss | 1.635 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.845 |
| Cyp1a2-sub | 0.861 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.156 |
| Cl | 4.747 |
| T12 | 0.061 |
| H-ht | 0.979 |
| Dili | 0.976 |
| Roa | 0.182 |
| Fdamdd | 0.774 |
| Skinsen | 0.09 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.873 |
| Bcf | 2.354 |
| Igc50 | 5.1 |
| Lc50 | 6.9 |
| Lc50dm | 5.982 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.022 |
| Nr-ahr | 0.974 |
| Nr-aromatase | 0.196 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.374 |
| Sr-are | 0.873 |
| Sr-atad5 | 0.689 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.888 |
| Vol | 499.468 |
| Dense | 1.019 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.277 |
| Synth | 2.72 |
| Fsp3 | 0.222 |
| Mce-18 | 27 |
| Natural product-likeness | -0.78 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |