| General Information | |
|---|---|
| ZINC ID | ZINC000013474266 |
| Molecular Weight (Da) | 396 |
| SMILES | Cc1c(C(=O)NN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C17Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.746 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 4.797 |
| Activity (Ki) in nM | 371.535 |
| Polar Surface Area (PSA) | 72.94 |
| 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 | 1.21467685 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.06 |
| Ilogp | 3.35 |
| Xlogp3 | 4.67 |
| Wlogp | 4.41 |
| Mlogp | 4.01 |
| Silicos-it log p | 3.8 |
| Consensus log p | 4.05 |
| Esol log s | -5.47 |
| Esol solubility (mg/ml) | 0.00133 |
| Esol solubility (mol/l) | 0.00000335 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 0.000466 |
| Ali solubility (mol/l) | 0.00000118 |
| Ali class | Moderately |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 0.0000224 |
| Silicos-it solubility (mol/l) | 5.66E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.357 |
| Logd | 4.184 |
| Logp | 4.186 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.84% |
| Vdss | 0.407 |
| Fu | 1.54% |
| Cyp1a2-inh | 0.628 |
| Cyp1a2-sub | 0.124 |
| Cyp2c19-inh | 0.952 |
| Cyp2c19-sub | 0.172 |
| Cl | 4.989 |
| T12 | 0.156 |
| H-ht | 0.541 |
| Dili | 0.982 |
| Roa | 0.299 |
| Fdamdd | 0.762 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.175 |
| Bcf | 2.816 |
| Igc50 | 4.875 |
| Lc50 | 6.387 |
| Lc50dm | 6.105 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.984 |
| Nr-aromatase | 0.925 |
| Nr-er | 0.846 |
| Nr-er-lbd | 0.106 |
| Nr-ppar-gamma | 0.738 |
| Sr-are | 0.948 |
| Sr-atad5 | 0.677 |
| Sr-hse | 0.884 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.951 |
| Vol | 351.601 |
| Dense | 1.121 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.392 |
| Synth | 2.254 |
| Fsp3 | 0.059 |
| Mce-18 | 19 |
| Natural product-likeness | -1.524 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |