| General Information | |
|---|---|
| ZINC ID | ZINC000059275254 |
| Molecular Weight (Da) | 384 |
| SMILES | CC(C)(C)c1ccc2oc(N3CCCN(C(=O)CC4CCCC4)CC3)nc2c1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.47 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.61 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 49.58 |
| 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 | 0.84099912 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.68 |
| Xlogp3 | 5.65 |
| Wlogp | 3.98 |
| Mlogp | 3.59 |
| Silicos-it log p | 4.11 |
| Consensus log p | 4.2 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 7.92E-04 |
| Esol solubility (mol/l) | 2.06E-06 |
| Esol class | Moderately |
| Ali log s | -6.46 |
| Ali solubility (mg/ml) | 1.34E-04 |
| Ali solubility (mol/l) | 3.50E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.63 |
| Silicos-it solubility (mg/ml) | 8.95E-04 |
| Silicos-it solubility (mol/l) | 2.33E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.841 |
| Logd | 4.306 |
| Logp | 5.633 |
| F (20%) | 0.386 |
| F (30%) | 0.164 |
| Mdck | 1.24E-05 |
| Ppb | 0.9806 |
| Vdss | 0.908 |
| Fu | 0.0341 |
| Cyp1a2-inh | 0.281 |
| Cyp1a2-sub | 0.877 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.179 |
| Cl | 4.927 |
| T12 | 0.045 |
| H-ht | 0.849 |
| Dili | 0.756 |
| Roa | 0.896 |
| Fdamdd | 0.86 |
| Skinsen | 0.867 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.111 |
| Bcf | 2.839 |
| Igc50 | 4.665 |
| Lc50 | 5.186 |
| Lc50dm | 5.439 |
| Nr-ar | 0.159 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.221 |
| Nr-aromatase | 0.66 |
| Nr-er | 0.421 |
| Nr-er-lbd | 0.058 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.309 |
| Sr-mmp | 0.524 |
| Sr-p53 | 0.333 |
| Vol | 409.527 |
| Dense | 0.936 |
| Flex | 23 |
| Nstereo | 0.217 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.768 |
| Fsp3 | 2.449 |
| Mce-18 | 0.652 |
| Natural product-likeness | 58.105 |
| Alarm nmr | -1.445 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |