| General Information | |
|---|---|
| ZINC ID | ZINC000103247945 |
| Molecular Weight (Da) | 401 |
| SMILES | O=C(N[C@H]1CCCC[C@@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1 |
| Molecular Formula | C22Cl1N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.413 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.307 |
| Activity (Ki) in nM | 245.471 |
| Polar Surface Area (PSA) | 71.45 |
| 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 | 0.90157645 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.6 |
| Xlogp3 | 4.08 |
| Wlogp | 4.16 |
| Mlogp | 3.1 |
| Silicos-it log p | 4.34 |
| Consensus log p | 3.86 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 0.00711 |
| Esol solubility (mol/l) | 0.0000177 |
| Esol class | Moderately |
| Ali log s | -5.29 |
| Ali solubility (mg/ml) | 0.00208 |
| Ali solubility (mol/l) | 0.00000518 |
| Ali class | Moderately |
| Silicos-it logsw | -6.46 |
| Silicos-it solubility (mg/ml) | 0.000141 |
| Silicos-it solubility (mol/l) | 0.00000035 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| 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 | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.633 |
| Logd | 4.058 |
| Logp | 5.25 |
| F (20%) | 0.007 |
| F (30%) | 0.954 |
| Mdck | - |
| Ppb | 97.53% |
| Vdss | 1.444 |
| Fu | 1.29% |
| Cyp1a2-inh | 0.684 |
| Cyp1a2-sub | 0.155 |
| Cyp2c19-inh | 0.681 |
| Cyp2c19-sub | 0.082 |
| Cl | 4.002 |
| T12 | 0.065 |
| H-ht | 0.531 |
| Dili | 0.689 |
| Roa | 0.708 |
| Fdamdd | 0.837 |
| Skinsen | 0.246 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.63 |
| Bcf | 1.536 |
| Igc50 | 4.685 |
| Lc50 | 5.53 |
| Lc50dm | 5.829 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.644 |
| Nr-aromatase | 0.814 |
| Nr-er | 0.567 |
| Nr-er-lbd | 0.06 |
| Nr-ppar-gamma | 0.92 |
| Sr-are | 0.593 |
| Sr-atad5 | 0.427 |
| Sr-hse | 0.565 |
| Sr-mmp | 0.841 |
| Sr-p53 | 0.829 |
| Vol | 399.962 |
| Dense | 1 |
| Flex | 0.318 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.761 |
| Synth | 3.031 |
| Fsp3 | 0.455 |
| Mce-18 | 74.812 |
| Natural product-likeness | -0.838 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |