| General Information | |
|---|---|
| ZINC ID | ZINC000059275255 |
| Molecular Weight (Da) | 386 |
| SMILES | CC(C)(C)c1ccc2oc(N3CCCN(C(=O)C4CCOCC4)CC3)nc2c1 |
| Molecular Formula | C22N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.043 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 3.051 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 58.81 |
| 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 | 0.81248676 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.86 |
| Xlogp3 | 3.83 |
| Wlogp | 2.83 |
| Mlogp | 2.56 |
| Silicos-it log p | 3.31 |
| Consensus log p | 3.28 |
| Esol log s | -4.62 |
| Esol solubility (mg/ml) | 9.31E-03 |
| Esol solubility (mol/l) | 2.42E-05 |
| Esol class | Moderately |
| Ali log s | -4.76 |
| Ali solubility (mg/ml) | 6.69E-03 |
| Ali solubility (mol/l) | 1.74E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.97 |
| Silicos-it solubility (mg/ml) | 4.17E-03 |
| Silicos-it solubility (mol/l) | 1.08E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.47 |
| Logd | 3.338 |
| Logp | 4.122 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 1.93E-05 |
| Ppb | 0.9501 |
| Vdss | 1.064 |
| Fu | 0.0596 |
| Cyp1a2-inh | 0.12 |
| Cyp1a2-sub | 0.463 |
| Cyp2c19-inh | 0.784 |
| Cyp2c19-sub | 0.475 |
| Cl | 5.065 |
| T12 | 0.103 |
| H-ht | 0.737 |
| Dili | 0.567 |
| Roa | 0.912 |
| Fdamdd | 0.451 |
| Skinsen | 0.816 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.055 |
| Bcf | 1.737 |
| Igc50 | 3.436 |
| Lc50 | 4.508 |
| Lc50dm | 5.047 |
| Nr-ar | 0.086 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.243 |
| Nr-aromatase | 0.862 |
| Nr-er | 0.432 |
| Nr-er-lbd | 0.188 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.286 |
| Sr-mmp | 0.456 |
| Sr-p53 | 0.48 |
| Vol | 401.021 |
| Dense | 0.961 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.791 |
| Fsp3 | 2.515 |
| Mce-18 | 0.636 |
| Natural product-likeness | 58.778 |
| Alarm nmr | -1.521 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |