| General Information | |
|---|---|
| ZINC ID | ZINC000045298888 |
| Molecular Weight (Da) | 367 |
| SMILES | O=C(c1cn(CCN2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2 |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.842 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.881 |
| Activity (Ki) in nM | 3090.3 |
| 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 | 1.051 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.95 |
| Xlogp3 | 3.98 |
| Wlogp | 3.75 |
| Mlogp | 2.66 |
| Silicos-it log p | 4.15 |
| Consensus log p | 3.7 |
| Esol log s | -4.54 |
| Esol solubility (mg/ml) | 0.0107 |
| Esol solubility (mol/l) | 0.0000291 |
| Esol class | Moderately |
| Ali log s | -4.41 |
| Ali solubility (mg/ml) | 0.0144 |
| Ali solubility (mol/l) | 0.0000393 |
| Ali class | Moderately |
| Silicos-it logsw | -5.33 |
| Silicos-it solubility (mg/ml) | 0.00173 |
| Silicos-it solubility (mol/l) | 0.00000471 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| 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 | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.94 |
| Logd | 3.906 |
| Logp | 4.626 |
| F (20%) | 0.028 |
| F (30%) | 0.032 |
| Mdck | - |
| Ppb | 88.77% |
| Vdss | 2.503 |
| Fu | 8.55% |
| Cyp1a2-inh | 0.302 |
| Cyp1a2-sub | 0.598 |
| Cyp2c19-inh | 0.518 |
| Cyp2c19-sub | 0.637 |
| Cl | 4.95 |
| T12 | 0.015 |
| H-ht | 0.427 |
| Dili | 0.058 |
| Roa | 0.64 |
| Fdamdd | 0.861 |
| Skinsen | 0.124 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.752 |
| Bcf | 1.241 |
| Igc50 | 4.219 |
| Lc50 | 4.844 |
| Lc50dm | 4.251 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.736 |
| Nr-aromatase | 0.798 |
| Nr-er | 0.231 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.627 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.425 |
| Sr-mmp | 0.079 |
| Sr-p53 | 0.199 |
| Vol | 389.974 |
| Dense | 0.939 |
| Flex | 0.192 |
| 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 | 0.747 |
| Synth | 3.467 |
| Fsp3 | 0.609 |
| Mce-18 | 116.216 |
| Natural product-likeness | -0.814 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |