| General Information | |
|---|---|
| ZINC ID | ZINC000101301660 |
| Molecular Weight (Da) | 380 |
| SMILES | O=C(c1cn(CC2CCOCC2)c2ccccc12)C12C[C@@H]3CC(C[C@H](C3)C1)O2 |
| Molecular Formula | C24N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.428 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.635 |
| Activity (Ki) in nM | 537.032 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 0.87757462 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.71 |
| Xlogp3 | 3.83 |
| Wlogp | 4.6 |
| Mlogp | 2.87 |
| Silicos-it log p | 4.3 |
| Consensus log p | 3.86 |
| Esol log s | -4.58 |
| Esol solubility (mg/ml) | 0.00999 |
| Esol solubility (mol/l) | 0.0000263 |
| Esol class | Moderately |
| Ali log s | -4.38 |
| Ali solubility (mg/ml) | 0.016 |
| Ali solubility (mol/l) | 0.0000421 |
| Ali class | Moderately |
| Silicos-it logsw | -5.17 |
| Silicos-it solubility (mg/ml) | 0.00254 |
| Silicos-it solubility (mol/l) | 0.00000668 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.9 |
| 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 | 5.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.806 |
| Logd | 4.039 |
| Logp | 4.606 |
| F (20%) | 0.035 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 72.78% |
| Vdss | 3.196 |
| Fu | 13.40% |
| Cyp1a2-inh | 0.133 |
| Cyp1a2-sub | 0.302 |
| Cyp2c19-inh | 0.807 |
| Cyp2c19-sub | 0.103 |
| Cl | 6.839 |
| T12 | 0.03 |
| H-ht | 0.946 |
| Dili | 0.094 |
| Roa | 0.865 |
| Fdamdd | 0.967 |
| Skinsen | 0.308 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.455 |
| Bcf | 2.3 |
| Igc50 | 3.847 |
| Lc50 | 3.26 |
| Lc50dm | 5.447 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.884 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.498 |
| Nr-er-lbd | 0.088 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.799 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.804 |
| Sr-mmp | 0.654 |
| Sr-p53 | 0.845 |
| Vol | 396.506 |
| Dense | 0.956 |
| Flex | 0.138 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.729 |
| Synth | 4.831 |
| Fsp3 | 0.625 |
| Mce-18 | 111.538 |
| Natural product-likeness | -0.175 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |