| General Information | |
|---|---|
| ZINC ID | ZINC000014975792 |
| Molecular Weight (Da) | 446 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(OCc4ccccc4)c23)C1(C)C |
| Molecular Formula | C29N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.14 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 5.502 |
| Activity (Ki) in nM | 9.333 |
| 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 | 1.16877818 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.32 |
| Xlogp3 | 5.8 |
| Wlogp | 6.36 |
| Mlogp | 3.91 |
| Silicos-it log p | 6.44 |
| Consensus log p | 5.37 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 3.30E-04 |
| Esol solubility (mol/l) | 7.40E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.42 |
| Ali solubility (mg/ml) | 1.70E-04 |
| Ali solubility (mol/l) | 3.81E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.38 |
| Silicos-it solubility (mg/ml) | 1.87E-06 |
| Silicos-it solubility (mol/l) | 4.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.041 |
| Logd | 4.613 |
| Logp | 6.236 |
| F (20%) | 0.061 |
| F (30%) | 0.037 |
| Mdck | 1.92E-05 |
| Ppb | 0.9848 |
| Vdss | 1.005 |
| Fu | 0.0096 |
| Cyp1a2-inh | 0.077 |
| Cyp1a2-sub | 0.215 |
| Cyp2c19-inh | 0.794 |
| Cyp2c19-sub | 0.124 |
| Cl | 6.977 |
| T12 | 0.029 |
| H-ht | 0.191 |
| Dili | 0.246 |
| Roa | 0.363 |
| Fdamdd | 0.918 |
| Skinsen | 0.122 |
| Ec | 0.003 |
| Ei | 0.111 |
| Respiratory | 0.902 |
| Bcf | 2.1 |
| Igc50 | 5.24 |
| Lc50 | 6.92 |
| Lc50dm | 6.815 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.409 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.571 |
| Nr-er-lbd | 0.653 |
| Nr-ppar-gamma | 0.144 |
| Sr-are | 0.757 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.785 |
| Sr-mmp | 0.86 |
| Sr-p53 | 0.188 |
| Vol | 483.634 |
| Dense | 0.921 |
| Flex | 26 |
| Nstereo | 0.269 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.389 |
| Fsp3 | 2.71 |
| Mce-18 | 0.483 |
| Natural product-likeness | 71.163 |
| Alarm nmr | -0.347 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |