| General Information | |
|---|---|
| ZINC ID | ZINC000013742612 |
| Molecular Weight (Da) | 389 |
| SMILES | O=C(c1cn(CCN2CCOCC2)c2ccccc12)[C@@H]1CCCc2ccccc21 |
| Molecular Formula | C25N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.555 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.401 |
| Activity (Ki) in nM | 38.0189 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 0.888 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.84 |
| Xlogp3 | 3.84 |
| Wlogp | 3.9 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.54 |
| Consensus log p | 3.79 |
| Esol log s | -4.72 |
| Esol solubility (mg/ml) | 0.00739 |
| Esol solubility (mol/l) | 0.000019 |
| Esol class | Moderately |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 0.0214 |
| Ali solubility (mol/l) | 0.000055 |
| Ali class | Moderately |
| Silicos-it logsw | -6.73 |
| Silicos-it solubility (mg/ml) | 0.0000725 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.281 |
| Logd | 3.76 |
| Logp | 4.45 |
| F (20%) | 0.234 |
| F (30%) | 0.292 |
| Mdck | - |
| Ppb | 95.15% |
| Vdss | 3.308 |
| Fu | 3.02% |
| Cyp1a2-inh | 0.385 |
| Cyp1a2-sub | 0.906 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.784 |
| Cl | 5.867 |
| T12 | 0.016 |
| H-ht | 0.763 |
| Dili | 0.277 |
| Roa | 0.843 |
| Fdamdd | 0.5 |
| Skinsen | 0.236 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.407 |
| Bcf | 1.29 |
| Igc50 | 4.482 |
| Lc50 | 5.581 |
| Lc50dm | 5.494 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.695 |
| Nr-aromatase | 0.618 |
| Nr-er | 0.265 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.721 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.095 |
| Sr-mmp | 0.126 |
| Sr-p53 | 0.095 |
| Vol | 416.656 |
| Dense | 0.932 |
| Flex | 0.179 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.612 |
| Synth | 2.818 |
| Fsp3 | 0.4 |
| Mce-18 | 82.971 |
| Natural product-likeness | -1.047 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |