| General Information | |
|---|---|
| ZINC ID | ZINC000014975851 |
| Molecular Weight (Da) | 428 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCO)cc23)C1(C)C |
| Molecular Formula | C26N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.329 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 4.022 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 60.69 |
| 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 | 0.99834829 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.28 |
| Xlogp3 | 4.34 |
| Wlogp | 5.08 |
| Mlogp | 2.72 |
| Silicos-it log p | 5.56 |
| Consensus log p | 4.4 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 6.10E-03 |
| Esol solubility (mol/l) | 1.43E-05 |
| Esol class | Moderately |
| Ali log s | -5.33 |
| Ali solubility (mg/ml) | 2.00E-03 |
| Ali solubility (mol/l) | 4.68E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.52 |
| Silicos-it solubility (mg/ml) | 1.30E-04 |
| Silicos-it solubility (mol/l) | 3.04E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.83 |
| 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 | 3 |
| Synthetic accessibility | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.366 |
| Logd | 3.616 |
| Logp | 4.985 |
| F (20%) | 0.458 |
| F (30%) | 0.14 |
| Mdck | 1.90E-05 |
| Ppb | 0.9424 |
| Vdss | 0.862 |
| Fu | 0.0806 |
| Cyp1a2-inh | 0.086 |
| Cyp1a2-sub | 0.207 |
| Cyp2c19-inh | 0.759 |
| Cyp2c19-sub | 0.133 |
| Cl | 8.244 |
| T12 | 0.033 |
| H-ht | 0.565 |
| Dili | 0.362 |
| Roa | 0.856 |
| Fdamdd | 0.916 |
| Skinsen | 0.105 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.908 |
| Bcf | 1.564 |
| Igc50 | 4.913 |
| Lc50 | 5.796 |
| Lc50dm | 6.523 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.492 |
| Nr-aromatase | 0.975 |
| Nr-er | 0.458 |
| Nr-er-lbd | 0.12 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.779 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.808 |
| Sr-mmp | 0.829 |
| Sr-p53 | 0.342 |
| Vol | 457.002 |
| Dense | 0.935 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.448 |
| Fsp3 | 2.805 |
| Mce-18 | 0.654 |
| Natural product-likeness | 61.674 |
| Alarm nmr | -0.321 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |