| General Information | |
|---|---|
| ZINC ID | ZINC000013797938 |
| Molecular Weight (Da) | 348 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCNC(=O)OCC |
| Molecular Formula | C22N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.089 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 25 |
| LogP | 6.954 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 0.80250281 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.39 |
| Xlogp3 | 3.27 |
| Wlogp | 6.49 |
| Mlogp | 3.86 |
| Silicos-it log p | 3.55 |
| Consensus log p | 3.51 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 0.00347 |
| Esol solubility (mol/l) | 0.0000074 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 0.00467 |
| Ali solubility (mol/l) | 0.00000995 |
| Ali class | Moderately |
| Silicos-it logsw | -8.03 |
| Silicos-it solubility (mg/ml) | 0.00000435 |
| Silicos-it solubility (mol/l) | 9.27E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.84 |
| 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 | 1 |
| Synthetic accessibility | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.795 |
| Logd | 3.713 |
| Logp | 3.229 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.99% |
| Vdss | 2.038 |
| Fu | 1.41% |
| Cyp1a2-inh | 0.458 |
| Cyp1a2-sub | 0.905 |
| Cyp2c19-inh | 0.605 |
| Cyp2c19-sub | 0.443 |
| Cl | 3.797 |
| T12 | 0.939 |
| H-ht | 0.145 |
| Dili | 0.016 |
| Roa | 0.007 |
| Fdamdd | 0.167 |
| Skinsen | 0.96 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.725 |
| Bcf | 1.258 |
| Igc50 | 5.197 |
| Lc50 | 3.064 |
| Lc50dm | 4.633 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.142 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.434 |
| Sr-are | 0.761 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.948 |
| Sr-mmp | 0.315 |
| Sr-p53 | 0.148 |
| Vol | 404.463 |
| Dense | 0.859 |
| Flex | 3.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.272 |
| Synth | 2.816 |
| Fsp3 | 0.591 |
| Mce-18 | 0 |
| Natural product-likeness | 0.382 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |