| General Information | |
|---|---|
| ZINC ID | ZINC000072125787 |
| Molecular Weight (Da) | 472 |
| SMILES | Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cn1 |
| Molecular Formula | C23Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.741 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.357 |
| Activity (Ki) in nM | 3981.072 |
| Polar Surface Area (PSA) | 59.81 |
| 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 | 1.296 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.09 |
| Ilogp | 4.34 |
| Xlogp3 | 6.3 |
| Wlogp | 6.57 |
| Mlogp | 4.53 |
| Silicos-it log p | 6.04 |
| Consensus log p | 5.55 |
| Esol log s | -6.95 |
| Esol solubility (mg/ml) | 0.0000526 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -7.34 |
| Ali solubility (mg/ml) | 0.0000213 |
| Ali solubility (mol/l) | 4.52E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.06 |
| Silicos-it solubility (mg/ml) | 4.07E-08 |
| Silicos-it solubility (mol/l) | 8.63E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.234 |
| Logd | 4.307 |
| Logp | 6.197 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 7.34E-06 |
| Ppb | 0.9954 |
| Vdss | 1.297 |
| Fu | 0.0158 |
| Cyp1a2-inh | 0.281 |
| Cyp1a2-sub | 0.748 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.198 |
| Cl | 2.566 |
| T12 | 0.061 |
| H-ht | 0.518 |
| Dili | 0.978 |
| Roa | 0.351 |
| Fdamdd | 0.613 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.174 |
| Bcf | 3.449 |
| Igc50 | 5.186 |
| Lc50 | 6.468 |
| Lc50dm | 6.213 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.961 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.83 |
| Nr-er-lbd | 0.527 |
| Nr-ppar-gamma | 0.685 |
| Sr-are | 0.952 |
| Sr-atad5 | 0.817 |
| Sr-hse | 0.664 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.964 |
| Vol | 438.911 |
| Dense | 1.071 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.357 |
| Synth | 2.305 |
| Fsp3 | 0.087 |
| Mce-18 | 24 |
| Natural product-likeness | -1.762 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |