| General Information | |
|---|---|
| ZINC ID | ZINC000036488418 |
| Molecular Weight (Da) | 388 |
| SMILES | CN[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C20Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.819 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 5.194 |
| Activity (Ki) in nM | 45.7088 |
| Polar Surface Area (PSA) | 39.08 |
| 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 | 0.973 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.63 |
| Xlogp3 | 4.71 |
| Wlogp | 4.95 |
| Mlogp | 3.87 |
| Silicos-it log p | 4.51 |
| Consensus log p | 4.33 |
| Esol log s | -5.5 |
| Esol solubility (mg/ml) | 0.00123 |
| Esol solubility (mol/l) | 0.00000316 |
| Esol class | Moderately |
| Ali log s | -5.26 |
| Ali solubility (mg/ml) | 0.00214 |
| Ali solubility (mol/l) | 0.0000055 |
| Ali class | Moderately |
| Silicos-it logsw | -7.67 |
| Silicos-it solubility (mg/ml) | 0.00000838 |
| Silicos-it solubility (mol/l) | 2.16E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.32 |
| 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 | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.643 |
| Logd | 4.011 |
| Logp | 4.894 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 93.96% |
| Vdss | 2.352 |
| Fu | 4.82% |
| Cyp1a2-inh | 0.809 |
| Cyp1a2-sub | 0.937 |
| Cyp2c19-inh | 0.963 |
| Cyp2c19-sub | 0.786 |
| Cl | 5.827 |
| T12 | 0.043 |
| H-ht | 0.21 |
| Dili | 0.919 |
| Roa | 0.55 |
| Fdamdd | 0.837 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.442 |
| Bcf | 3.437 |
| Igc50 | 4.953 |
| Lc50 | 6.719 |
| Lc50dm | 6.137 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.898 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.625 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.729 |
| Sr-atad5 | 0.76 |
| Sr-hse | 0.259 |
| Sr-mmp | 0.844 |
| Sr-p53 | 0.884 |
| Vol | 371.361 |
| Dense | 1.042 |
| Flex | 0.13 |
| 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 | 0.664 |
| Synth | 2.917 |
| Fsp3 | 0.25 |
| Mce-18 | 69.72 |
| Natural product-likeness | -0.916 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |