| General Information | |
|---|---|
| ZINC ID | ZINC000014975834 |
| Molecular Weight (Da) | 461 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C |
| Molecular Formula | C29N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.941 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 4.909 |
| Activity (Ki) in nM | 2.884 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.08804452 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.87 |
| Xlogp3 | 4.87 |
| Wlogp | 4.88 |
| Mlogp | 3.08 |
| Silicos-it log p | 5.71 |
| Consensus log p | 4.68 |
| Esol log s | -5.56 |
| Esol solubility (mg/ml) | 0.00126 |
| Esol solubility (mol/l) | 0.00000274 |
| Esol class | Moderately |
| Ali log s | -5.52 |
| Ali solubility (mg/ml) | 0.00138 |
| Ali solubility (mol/l) | 0.000003 |
| Ali class | Moderately |
| Silicos-it logsw | -8.05 |
| Silicos-it solubility (mg/ml) | 0.00000407 |
| Silicos-it solubility (mol/l) | 8.83E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.65 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.98 |
| Logd | 4.491 |
| Logp | 5.485 |
| F (20%) | 0.009 |
| F (30%) | 0.012 |
| Mdck | 1.76E-05 |
| Ppb | 0.9602 |
| Vdss | 2.568 |
| Fu | 0.0304 |
| Cyp1a2-inh | 0.07 |
| Cyp1a2-sub | 0.182 |
| Cyp2c19-inh | 0.682 |
| Cyp2c19-sub | 0.741 |
| Cl | 7.852 |
| T12 | 0.015 |
| H-ht | 0.463 |
| Dili | 0.828 |
| Roa | 0.67 |
| Fdamdd | 0.493 |
| Skinsen | 0.354 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.846 |
| Bcf | 1.653 |
| Igc50 | 4.85 |
| Lc50 | 6.758 |
| Lc50dm | 6.627 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.345 |
| Nr-aromatase | 0.879 |
| Nr-er | 0.328 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.729 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.054 |
| Sr-mmp | 0.273 |
| Sr-p53 | 0.489 |
| Vol | 494.63 |
| Dense | 0.931 |
| Flex | 0.308 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.421 |
| Synth | 2.582 |
| Fsp3 | 0.483 |
| Mce-18 | 69.767 |
| Natural product-likeness | -0.846 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |