| General Information | |
|---|---|
| ZINC ID | ZINC000040939651 |
| Molecular Weight (Da) | 423 |
| SMILES | CC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C19Cl3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.89 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 5.433 |
| Activity (Ki) in nM | 380.189 |
| 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 | 0.9056946 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.11 |
| Ilogp | 2.54 |
| Xlogp3 | 5.19 |
| Wlogp | 5.08 |
| Mlogp | 4.38 |
| Silicos-it log p | 4.96 |
| Consensus log p | 4.43 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 0.000575 |
| Esol solubility (mol/l) | 0.00000136 |
| Esol class | Moderately |
| Ali log s | -6.28 |
| Ali solubility (mg/ml) | 0.000221 |
| Ali solubility (mol/l) | 0.00000052 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.00000512 |
| Silicos-it solubility (mol/l) | 1.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.272 |
| Logd | 4.087 |
| Logp | 4.704 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.68% |
| Vdss | 1.132 |
| Fu | 1.70% |
| Cyp1a2-inh | 0.357 |
| Cyp1a2-sub | 0.669 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.432 |
| Cl | 1.324 |
| T12 | 0.138 |
| H-ht | 0.606 |
| Dili | 0.971 |
| Roa | 0.084 |
| Fdamdd | 0.466 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.016 |
| Bcf | 2.247 |
| Igc50 | 4.469 |
| Lc50 | 5.841 |
| Lc50dm | 5.534 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.913 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.626 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.652 |
| Sr-are | 0.913 |
| Sr-atad5 | 0.411 |
| Sr-hse | 0.113 |
| Sr-mmp | 0.877 |
| Sr-p53 | 0.938 |
| Vol | 381.35 |
| Dense | 1.104 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.64 |
| Synth | 2.298 |
| Fsp3 | 0.105 |
| Mce-18 | 20 |
| Natural product-likeness | -1.374 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |