| General Information | |
|---|---|
| ZINC ID | ZINC000029237564 |
| Molecular Weight (Da) | 430 |
| SMILES | CC(=O)c1ccc(-c2c(C)c(C(=O)Nc3ccccc3)nn2-c2ccccc2Cl)cc1 |
| Molecular Formula | C25Cl1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.792 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.636 |
| Activity (Ki) in nM | 7.0795 |
| 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 | 1.093 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.3 |
| Xlogp3 | 5.4 |
| Wlogp | 5.77 |
| Mlogp | 3.92 |
| Silicos-it log p | 5.26 |
| Consensus log p | 4.73 |
| Esol log s | -6.06 |
| Esol solubility (mg/ml) | 0.000374 |
| Esol solubility (mol/l) | 0.00000087 |
| Esol class | Poorly sol |
| Ali log s | -6.5 |
| Ali solubility (mg/ml) | 0.000136 |
| Ali solubility (mol/l) | 0.00000031 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.2 |
| Silicos-it solubility (mg/ml) | 0.00000027 |
| Silicos-it solubility (mol/l) | 6.38E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.03 |
| Logd | 4.185 |
| Logp | 4.791 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 98.68% |
| Vdss | 0.539 |
| Fu | 1.18% |
| Cyp1a2-inh | 0.245 |
| Cyp1a2-sub | 0.13 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.089 |
| Cl | 1.94 |
| T12 | 0.149 |
| H-ht | 0.491 |
| Dili | 0.981 |
| Roa | 0.418 |
| Fdamdd | 0.101 |
| Skinsen | 0.125 |
| Ec | 0.003 |
| Ei | 0.11 |
| Respiratory | 0.049 |
| Bcf | 2.284 |
| Igc50 | 4.961 |
| Lc50 | 5.907 |
| Lc50dm | 5.714 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.23 |
| Nr-ahr | 0.936 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.902 |
| Nr-er-lbd | 0.633 |
| Nr-ppar-gamma | 0.846 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.82 |
| Sr-hse | 0.179 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.941 |
| Vol | 438.238 |
| Dense | 0.979 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.398 |
| Synth | 2.08 |
| Fsp3 | 0.08 |
| Mce-18 | 23 |
| Natural product-likeness | -1.393 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |