| General Information | |
|---|---|
| ZINC ID | ZINC000014975768 |
| Molecular Weight (Da) | 355 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(O)c23)C1(C)C |
| Molecular Formula | C22N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.758 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.667 |
| Activity (Ki) in nM | 389.045 |
| Polar Surface Area (PSA) | 51.46 |
| 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 | 1.02045822 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.58 |
| Xlogp3 | 3.98 |
| Wlogp | 4.64 |
| Mlogp | 2.71 |
| Silicos-it log p | 4.42 |
| Consensus log p | 3.87 |
| Esol log s | -4.54 |
| Esol solubility (mg/ml) | 0.0102 |
| Esol solubility (mol/l) | 0.0000286 |
| Esol class | Moderately |
| Ali log s | -4.76 |
| Ali solubility (mg/ml) | 0.00615 |
| Ali solubility (mol/l) | 0.0000173 |
| Ali class | Moderately |
| Silicos-it logsw | -5.22 |
| Silicos-it solubility (mg/ml) | 0.00216 |
| Silicos-it solubility (mol/l) | 0.00000607 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.807 |
| Logd | 3.814 |
| Logp | 4.788 |
| F (20%) | 0.026 |
| F (30%) | 0.092 |
| Mdck | - |
| Ppb | 95.27% |
| Vdss | 0.874 |
| Fu | 5.02% |
| Cyp1a2-inh | 0.151 |
| Cyp1a2-sub | 0.238 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.41 |
| Cl | 5.107 |
| T12 | 0.059 |
| H-ht | 0.231 |
| Dili | 0.16 |
| Roa | 0.221 |
| Fdamdd | 0.924 |
| Skinsen | 0.409 |
| Ec | 0.004 |
| Ei | 0.396 |
| Respiratory | 0.925 |
| Bcf | 1.822 |
| Igc50 | 4.873 |
| Lc50 | 5.905 |
| Lc50dm | 6.486 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.513 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.679 |
| Nr-ppar-gamma | 0.934 |
| Sr-are | 0.674 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.82 |
| Sr-mmp | 0.897 |
| Sr-p53 | 0.261 |
| Vol | 379.027 |
| Dense | 0.937 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.813 |
| Synth | 2.876 |
| Fsp3 | 0.591 |
| Mce-18 | 63.886 |
| Natural product-likeness | 0.015 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |