| General Information | |
|---|---|
| ZINC ID | ZINC000084651983 |
| Molecular Weight (Da) | 374 |
| SMILES | N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C19Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.044 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 4.763 |
| Activity (Ki) in nM | 57.544 |
| Polar Surface Area (PSA) | 53.07 |
| 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 | 0.919 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.24 |
| Xlogp3 | 4.2 |
| Wlogp | 4.69 |
| Mlogp | 3.65 |
| Silicos-it log p | 4.07 |
| Consensus log p | 3.97 |
| Esol log s | -5.18 |
| Esol solubility (mg/ml) | 0.00249 |
| Esol solubility (mol/l) | 0.00000664 |
| Esol class | Moderately |
| Ali log s | -5.02 |
| Ali solubility (mg/ml) | 0.00354 |
| Ali solubility (mol/l) | 0.00000946 |
| Ali class | Moderately |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 0.0000495 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| 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 | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.282 |
| Logd | 3.708 |
| Logp | 4.298 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.40% |
| Vdss | 2.352 |
| Fu | 3.24% |
| Cyp1a2-inh | 0.852 |
| Cyp1a2-sub | 0.839 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.351 |
| Cl | 4.672 |
| T12 | 0.077 |
| H-ht | 0.097 |
| Dili | 0.927 |
| Roa | 0.274 |
| Fdamdd | 0.508 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.488 |
| Bcf | 3.225 |
| Igc50 | 4.949 |
| Lc50 | 6.685 |
| Lc50dm | 6.256 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.13 |
| Nr-ahr | 0.808 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.782 |
| Nr-er-lbd | 0.312 |
| Nr-ppar-gamma | 0.033 |
| Sr-are | 0.85 |
| Sr-atad5 | 0.508 |
| Sr-hse | 0.23 |
| Sr-mmp | 0.858 |
| Sr-p53 | 0.936 |
| Vol | 354.065 |
| Dense | 1.054 |
| Flex | 0.087 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.685 |
| Synth | 2.91 |
| Fsp3 | 0.211 |
| Mce-18 | 70.304 |
| Natural product-likeness | -0.941 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |