| General Information | |
|---|---|
| ZINC ID | ZINC000040414521 |
| Molecular Weight (Da) | 348 |
| SMILES | COC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C16Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.878 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 4.966 |
| Activity (Ki) in nM | 4365.16 |
| Polar Surface Area (PSA) | 57.01 |
| 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 | 1.08801114 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.06 |
| Ilogp | 3.23 |
| Xlogp3 | 4.45 |
| Wlogp | 4.03 |
| Mlogp | 3.68 |
| Silicos-it log p | 3.65 |
| Consensus log p | 3.81 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 0.00286 |
| Esol solubility (mol/l) | 0.00000822 |
| Esol class | Moderately |
| Ali log s | -5.37 |
| Ali solubility (mg/ml) | 0.0015 |
| Ali solubility (mol/l) | 0.0000043 |
| Ali class | Moderately |
| Silicos-it logsw | -6.34 |
| Silicos-it solubility (mg/ml) | 0.000158 |
| Silicos-it solubility (mol/l) | 0.00000045 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.519 |
| Logd | 3.973 |
| Logp | 3.933 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 97.85% |
| Vdss | 0.772 |
| Fu | 1.95% |
| Cyp1a2-inh | 0.937 |
| Cyp1a2-sub | 0.466 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.107 |
| Cl | 5.627 |
| T12 | 0.115 |
| H-ht | 0.109 |
| Dili | 0.976 |
| Roa | 0.22 |
| Fdamdd | 0.086 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.15 |
| Respiratory | 0.47 |
| Bcf | 1.694 |
| Igc50 | 4.649 |
| Lc50 | 5.585 |
| Lc50dm | 5.592 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.201 |
| Nr-aromatase | 0.88 |
| Nr-er | 0.76 |
| Nr-er-lbd | 0.592 |
| Nr-ppar-gamma | 0.093 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.277 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.556 |
| Sr-p53 | 0.733 |
| Vol | 316.888 |
| Dense | 1.095 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.671 |
| Synth | 2.024 |
| Fsp3 | 0.062 |
| Mce-18 | 17 |
| Natural product-likeness | -1.449 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |