| General Information | |
|---|---|
| ZINC ID | ZINC000040939861 |
| Molecular Weight (Da) | 374 |
| SMILES | O=C1NCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C18Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.869 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 4.3 |
| Activity (Ki) in nM | 83.1764 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 0.981 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.11 |
| Ilogp | 2.85 |
| Xlogp3 | 4.16 |
| Wlogp | 3.59 |
| Mlogp | 3.19 |
| Silicos-it log p | 3.94 |
| Consensus log p | 3.55 |
| Esol log s | -5.15 |
| Esol solubility (mg/ml) | 0.00264 |
| Esol solubility (mol/l) | 0.00000704 |
| Esol class | Moderately |
| Ali log s | -5.05 |
| Ali solubility (mg/ml) | 0.00336 |
| Ali solubility (mol/l) | 0.00000897 |
| Ali class | Moderately |
| Silicos-it logsw | -7.13 |
| Silicos-it solubility (mg/ml) | 0.0000277 |
| Silicos-it solubility (mol/l) | 7.41E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.63 |
| 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 | 2 |
| Synthetic accessibility | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.433 |
| Logd | 3.937 |
| Logp | 4.179 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.43% |
| Vdss | 0.72 |
| Fu | 1.76% |
| Cyp1a2-inh | 0.839 |
| Cyp1a2-sub | 0.135 |
| Cyp2c19-inh | 0.963 |
| Cyp2c19-sub | 0.187 |
| Cl | 3.881 |
| T12 | 0.07 |
| H-ht | 0.111 |
| Dili | 0.977 |
| Roa | 0.112 |
| Fdamdd | 0.22 |
| Skinsen | 0.132 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.042 |
| Bcf | 1.597 |
| Igc50 | 4.331 |
| Lc50 | 5.676 |
| Lc50dm | 5.472 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.932 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.771 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.656 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.746 |
| Sr-hse | 0.198 |
| Sr-mmp | 0.713 |
| Sr-p53 | 0.934 |
| Vol | 342.923 |
| Dense | 1.088 |
| Flex | 0.083 |
| 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 | 0.739 |
| Synth | 2.523 |
| Fsp3 | 0.111 |
| Mce-18 | 46.2 |
| Natural product-likeness | -0.982 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |