| General Information | |
|---|---|
| ZINC ID | ZINC000040380483 |
| Molecular Weight (Da) | 434 |
| SMILES | CCCN(CCC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1 |
| Molecular Formula | C27N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.231 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 32 |
| LogP | 5.778 |
| Activity (Ki) in nM | 2630.27 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.839 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.34 |
| Xlogp3 | 5.66 |
| Wlogp | 5.64 |
| Mlogp | 4.04 |
| Silicos-it log p | 5.8 |
| Consensus log p | 5.1 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 0.000973 |
| Esol solubility (mol/l) | 0.00000224 |
| Esol class | Moderately |
| Ali log s | -6.42 |
| Ali solubility (mg/ml) | 0.000165 |
| Ali solubility (mol/l) | 0.00000038 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.11 |
| Silicos-it solubility (mg/ml) | 0.00000333 |
| Silicos-it solubility (mol/l) | 7.69E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.906 |
| Logd | 4.319 |
| Logp | 5.385 |
| F (20%) | 0.033 |
| F (30%) | 0.515 |
| Mdck | - |
| Ppb | 96.69% |
| Vdss | 0.96 |
| Fu | 1.11% |
| Cyp1a2-inh | 0.126 |
| Cyp1a2-sub | 0.879 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.095 |
| Cl | 5.142 |
| T12 | 0.235 |
| H-ht | 0.791 |
| Dili | 0.465 |
| Roa | 0.796 |
| Fdamdd | 0.877 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.798 |
| Bcf | 2.602 |
| Igc50 | 4.913 |
| Lc50 | 5.681 |
| Lc50dm | 5.619 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.123 |
| Nr-aromatase | 0.842 |
| Nr-er | 0.352 |
| Nr-er-lbd | 0.062 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.706 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.601 |
| Sr-mmp | 0.472 |
| Sr-p53 | 0.641 |
| Vol | 470.801 |
| Dense | 0.92 |
| Flex | 0.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.39 |
| Synth | 2.347 |
| Fsp3 | 0.481 |
| Mce-18 | 47.3 |
| Natural product-likeness | -1.692 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |