| General Information | |
|---|---|
| ZINC ID | ZINC000040876691 |
| Molecular Weight (Da) | 472 |
| SMILES | CC(=O)c1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1 |
| Molecular Formula | C26Cl1N5O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.889 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 6.359 |
| Activity (Ki) in nM | 5754.399 |
| Polar Surface Area (PSA) | 93.53 |
| 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 | 1.049 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.46 |
| Xlogp3 | 4.79 |
| Wlogp | 5.45 |
| Mlogp | 4.27 |
| Silicos-it log p | 5.84 |
| Consensus log p | 4.76 |
| Esol log s | -6.06 |
| Esol solubility (mg/ml) | 0.000407 |
| Esol solubility (mol/l) | 0.00000086 |
| Esol class | Poorly sol |
| Ali log s | -6.47 |
| Ali solubility (mg/ml) | 0.000158 |
| Ali solubility (mol/l) | 0.00000033 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.6 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.51E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.313 |
| Logd | 4.186 |
| Logp | 5.295 |
| F (20%) | 0.022 |
| F (30%) | 0.017 |
| Mdck | 1.62E-05 |
| Ppb | 0.9806 |
| Vdss | 0.466 |
| Fu | 0.008 |
| Cyp1a2-inh | 0.743 |
| Cyp1a2-sub | 0.627 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.057 |
| Cl | 2.846 |
| T12 | 0.316 |
| H-ht | 0.846 |
| Dili | 0.979 |
| Roa | 0.014 |
| Fdamdd | 0.808 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.414 |
| Bcf | 2.717 |
| Igc50 | 4.719 |
| Lc50 | 6.115 |
| Lc50dm | 6.282 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.314 |
| Nr-ahr | 0.579 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.601 |
| Nr-er-lbd | 0.851 |
| Nr-ppar-gamma | 0.959 |
| Sr-are | 0.897 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.208 |
| Sr-mmp | 0.914 |
| Sr-p53 | 0.931 |
| Vol | 468.971 |
| Dense | 1.005 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.353 |
| Synth | 2.789 |
| Fsp3 | 0.192 |
| Mce-18 | 31 |
| Natural product-likeness | -0.896 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |