| General Information | |
|---|---|
| ZINC ID | ZINC000014975812 |
| Molecular Weight (Da) | 383 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc4c(cc23)OCO4)C1(C)C |
| Molecular Formula | C23N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.831 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.703 |
| Activity (Ki) in nM | 28.1838 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.919 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.04 |
| Xlogp3 | 4.15 |
| Wlogp | 4.66 |
| Mlogp | 2.77 |
| Silicos-it log p | 4.76 |
| Consensus log p | 4.08 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 0.006 |
| Esol solubility (mol/l) | 0.0000156 |
| Esol class | Moderately |
| Ali log s | -4.9 |
| Ali solubility (mg/ml) | 0.00482 |
| Ali solubility (mol/l) | 0.0000126 |
| Ali class | Moderately |
| Silicos-it logsw | -5.52 |
| Silicos-it solubility (mg/ml) | 0.00115 |
| Silicos-it solubility (mol/l) | 0.00000299 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.933 |
| Logd | 3.901 |
| Logp | 5.151 |
| F (20%) | 0.018 |
| F (30%) | 0.039 |
| Mdck | - |
| Ppb | 96.29% |
| Vdss | 1.001 |
| Fu | 3.54% |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.279 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.382 |
| Cl | 12.05 |
| T12 | 0.042 |
| H-ht | 0.286 |
| Dili | 0.366 |
| Roa | 0.052 |
| Fdamdd | 0.943 |
| Skinsen | 0.104 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.932 |
| Bcf | 2.222 |
| Igc50 | 4.868 |
| Lc50 | 6.012 |
| Lc50dm | 6.714 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.92 |
| Nr-aromatase | 0.887 |
| Nr-er | 0.331 |
| Nr-er-lbd | 0.292 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.652 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.563 |
| Sr-mmp | 0.614 |
| Sr-p53 | 0.568 |
| Vol | 396.557 |
| Dense | 0.966 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.721 |
| Synth | 2.911 |
| Fsp3 | 0.609 |
| Mce-18 | 74.595 |
| Natural product-likeness | -0.189 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |