| General Information | |
|---|---|
| ZINC ID | ZINC000072124327 |
| Molecular Weight (Da) | 482 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(CC4CCOCC4)c4c(cc23)OCO4)C1(C)C |
| Molecular Formula | C29N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.171 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 4.581 |
| Activity (Ki) in nM | 1.023 |
| Polar Surface Area (PSA) | 58.92 |
| 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 | 0.83356595 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.69 |
| Ilogp | 4.67 |
| Xlogp3 | 5.01 |
| Wlogp | 5.63 |
| Mlogp | 3.18 |
| Silicos-it log p | 6.19 |
| Consensus log p | 4.94 |
| Esol log s | -5.78 |
| Esol solubility (mg/ml) | 8.05E-04 |
| Esol solubility (mol/l) | 1.67E-06 |
| Esol class | Moderately |
| Ali log s | -5.99 |
| Ali solubility (mg/ml) | 4.96E-04 |
| Ali solubility (mol/l) | 1.03E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.73 |
| Silicos-it solubility (mg/ml) | 8.91E-05 |
| Silicos-it solubility (mol/l) | 1.85E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.065 |
| Logd | 4.105 |
| Logp | 5.979 |
| F (20%) | 0.015 |
| F (30%) | 0.153 |
| Mdck | 2.64E-05 |
| Ppb | 0.9784 |
| Vdss | 1.235 |
| Fu | 0.0187 |
| Cyp1a2-inh | 0.058 |
| Cyp1a2-sub | 0.172 |
| Cyp2c19-inh | 0.779 |
| Cyp2c19-sub | 0.215 |
| Cl | 11.647 |
| T12 | 0.012 |
| H-ht | 0.456 |
| Dili | 0.04 |
| Roa | 0.028 |
| Fdamdd | 0.956 |
| Skinsen | 0.184 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.912 |
| Bcf | 1.544 |
| Igc50 | 4.973 |
| Lc50 | 6.158 |
| Lc50dm | 6.76 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.777 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.318 |
| Nr-er-lbd | 0.305 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.783 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.392 |
| Sr-mmp | 0.679 |
| Sr-p53 | 0.438 |
| Vol | 500.567 |
| Dense | 0.961 |
| Flex | 30 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.501 |
| Fsp3 | 3.355 |
| Mce-18 | 0.69 |
| Natural product-likeness | 90 |
| Alarm nmr | 0.1 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |