| General Information | |
|---|---|
| ZINC ID | ZINC000028565256 |
| Molecular Weight (Da) | 465 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1ccc(N2CCOCC2)cc1 |
| Molecular Formula | C30N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.954 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 34 |
| LogP | 7.444 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 41.57 |
| 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 | 0.82562393 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.11 |
| Xlogp3 | 4.95 |
| Wlogp | 7.04 |
| Mlogp | 3.07 |
| Silicos-it log p | 5.52 |
| Consensus log p | 4.46 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 0.0011 |
| Esol solubility (mol/l) | 0.00000267 |
| Esol class | Moderately |
| Ali log s | -5.41 |
| Ali solubility (mg/ml) | 0.0016 |
| Ali solubility (mol/l) | 0.00000388 |
| Ali class | Moderately |
| Silicos-it logsw | -8.3 |
| Silicos-it solubility (mg/ml) | 0.00000208 |
| Silicos-it solubility (mol/l) | 5.05E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.794 |
| Logd | 3.734 |
| Logp | 3.684 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.99% |
| Vdss | 2.382 |
| Fu | 1.76% |
| Cyp1a2-inh | 0.108 |
| Cyp1a2-sub | 0.919 |
| Cyp2c19-inh | 0.632 |
| Cyp2c19-sub | 0.204 |
| Cl | 3.611 |
| T12 | 0.912 |
| H-ht | 0.577 |
| Dili | 0.584 |
| Roa | 0.006 |
| Fdamdd | 0.073 |
| Skinsen | 0.978 |
| Ec | 0.003 |
| Ei | 0.082 |
| Respiratory | 0.655 |
| Bcf | 1.023 |
| Igc50 | 5.2 |
| Lc50 | 1.958 |
| Lc50dm | 4.778 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.787 |
| Nr-aromatase | 0.888 |
| Nr-er | 0.39 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.779 |
| Sr-are | 0.874 |
| Sr-atad5 | 0.127 |
| Sr-hse | 0.943 |
| Sr-mmp | 0.704 |
| Sr-p53 | 0.32 |
| Vol | 528.805 |
| Dense | 0.878 |
| Flex | 1 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.202 |
| Synth | 2.746 |
| Fsp3 | 0.5 |
| Mce-18 | 21.778 |
| Natural product-likeness | -0.416 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |